(3S)-4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[2-[2-[2-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-[[(2S)-2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-keto-butyric acid Formula: C57H71N9O12S MolecularWeight: 1106.29174

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=CC=CC=C21)C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC(=O)O)C(=O)NCCOCCOCCNC(=O)CCCCC6C7C(CS6)NC(=O)N7

Isomeric SMILES

C1[C@H](N(CC2=CC=CC=C21)C(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7

InChI

InChI=1S/C57H71N9O12S/c58-42(29-38-19-21-41(67)22-20-38)56(75)66-34-40-16-8-7-15-39(40)32-47(66)55(74)63-44(31-37-13-5-2-6-14-37)54(73)61-43(30-36-11-3-1-4-12-36)53(72)62-45(33-50(69)70)52(71)60-24-26-78-28-27-77-25-23-59-49(68)18-10-9-17-48-51-46(35-79-48)64-57(76)65-51/h1-8,11-16,19-22,42-48,51,67H,9-10,17-18,23-35,58H2,(H,59,68)(H,60,71)(H,61,73)(H,62,72)(H,63,74)(H,69,70)(H2,64,65,76)/t42-,43-,44-,45-,46-,47-,48-,51-/m0/s1