Invopressin

Structural Information

Molecular Formula

C₁₁₀H₁₆₁N₃₁O₂₇S₂

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)C)NC(=O)CC[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H](CC6=CC=C(C=C6)OC)NC(=O)CC7=CC=CC=C7)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C110H161N31O27S2/c1-6-60(2)91-107(165)133-74(39-42-85(114)144)99(157)137-80(56-87(116)146)103(161)138-81(59-170-169-58-69(112)94(152)134-78(104(162)139-91)52-64-25-12-8-13-26-64)109(167)141-50-22-33-83(141)106(164)132-75(96(154)125-57-88(117)147)44-48-123-93(151)68(111)29-16-18-46-122-95(153)71(30-17-19-45-121-62(4)142)127-89(148)43-40-70(92(118)150)129-97(155)72(31-20-47-124-110(119)120)131-105(163)82-32-21-49-140(82)108(166)61(3)126-100(158)79(55-86(115)145)136-98(156)73(38-41-84(113)143)130-102(160)77(51-63-23-10-7-11-24-63)135-101(159)76(53-66-34-36-67(168-5)37-35-66)128-90(149)54-65-27-14-9-15-28-65/h7-15,23-28,34-37,60-61,68-83,91H,6,16-22,29-33,38-59,111-112H2,1-5H3,(H2,113,143)(H2,114,144)(H2,115,145)(H2,116,146)(H2,117,147)(H2,118,150)(H,121,142)(H,122,153)(H,123,151)(H,125,154)(H,126,158)(H,127,148)(H,128,149)(H,129,155)(H,130,160)(H,131,163)(H,132,164)(H,133,165)(H,134,152)(H,135,159)(H,136,156)(H,137,157)(H,138,161)(H,139,162)(H4,119,120,124)/t60-,61-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,91-/m0/s1

InChIKey

GWRWHCLGMDWCIR-FQEGLUSVSA-N

Compound name

(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-[[(2S)-6-acetamido-1-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-amino-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

Related CIDs

• CID 121313021