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Retatrutide Impurity 2
  • CAS Number 2381089-83-2
  • Catalog Number io-406994
  • Molecular Weight 4731.0000
  • SMILES CC[C@H](C)C(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CC(C)C)NC(=O)C([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](CC9=CC=C(C=C9)O)N
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1 Retatrutide Impurity 2
Molecular Formula C221H342N46O68
Canonical SMILES CC[C@H](C)C(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CC(C)C)NC(=O)C([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](CC9=CC=C(C=C9)O)N
Isomeric SMILES CC[C@H](C)C(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CC(C)C)NC(=O)C([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](CC9=CC=C(C=C9)O)N
Molecular Weight 4731.0000
InChIKey KDPHULXCMPHUOH-JMUPIODPSA-N
InChI InChI=1S/C221H342N46O68/c1-23-124(11)179(209(324)241-145(83-88-176(292)293)193(308)245-150(105-134-69-75-137(276)76-70-134)197(312)244-148(100-121(5)6)195(310)243-147(99-120(3)4)194(309)240-143(82-87-175(290)291)188(303)230-110-168(281)229-113-172(285)264-92-51-61-161(264)207(322)253-158(116-270)204(319)251-157(115-269)190(305)232-111-169(282)233-128(15)213(328)266-94-53-63-163(266)215(330)267-95-54-64-164(267)214(329)265-93-52-62-162(265)208(323)250-156(114-268)183(226)298)258-201(316)152(103-131-55-41-39-42-56-131)242-185(300)127(14)235-216(331)219(18,19)262-206(321)146(80-85-166(225)279)237-184(299)126(13)234-191(306)140(60-48-50-90-227-171(284)119-335-98-97-334-96-91-228-187(302)142(81-86-174(288)289)236-167(280)65-45-37-35-33-31-29-27-25-26-28-30-32-34-36-38-46-66-173(286)287)238-192(307)141(59-47-49-89-222)239-199(314)154(107-177(294)295)247-196(311)149(101-122(7)8)256-218(333)221(22,109-123(9)10)263-212(327)180(125(12)24-2)259-205(320)160(118-272)252-198(313)151(106-135-71-77-138(277)78-72-135)246-200(315)155(108-178(296)297)248-203(318)159(117-271)254-211(326)182(130(17)274)260-202(317)153(104-132-57-43-40-44-58-132)249-210(325)181(129(16)273)257-170(283)112-231-189(304)144(79-84-165(224)278)255-217(332)220(20,21)261-186(301)139(223)102-133-67-73-136(275)74-68-133/h39-44,55-58,67-78,120-130,139-164,179-182,268-277H,23-38,45-54,59-66,79-119,222-223H2,1-22H3,(H2,224,278)(H2,225,279)(H2,226,298)(H,227,284)(H,228,302)(H,229,281)(H,230,303)(H,231,304)(H,232,305)(H,233,282)(H,234,306)(H,235,331)(H,236,280)(H,237,299)(H,238,307)(H,239,314)(H,240,309)(H,241,324)(H,242,300)(H,243,310)(H,244,312)(H,245,308)(H,246,315)(H,247,311)(H,248,318)(H,249,325)(H,250,323)(H,251,319)(H,252,313)(H,253,322)(H,254,326)(H,255,332)(H,256,333)(H,257,283)(H,258,316)(H,259,320)(H,260,317)(H,261,301)(H,262,321)(H,263,327)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)/t124-,125-,126-,127-,128-,129+,130+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,179-,180-,181-,182-,221-/m0/s1
XLogP -6.3000
ExactMass 4730.4800
MonoisotopicMass 4728.4700
TPSA 1780.0000
Complexity 11500.0000
Charge 0.0000
HBondDonorCount 58
HBondAcceptorCount 70
RotatableBondCount 159
HeavyAtomCount 335
IsotopeAtomCount 0
AtomStereoCount 38
DefinedAtomStereoCount 38
UndefinedAtomStereoCount 0
BondStereoCount 0
DefinedBondStereoCount 0
UndefinedBondStereoCount 0
CovalentUnitCount 1
PatentCount 0
PatentFamilyCount 0
LiteratureCount 0
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