6-azanyl-2-[(4-methoxyphenyl)methyl]-2-[[2-[[4-oxidanyl-4-oxidanylidene-2-[[5-oxidanylidene-2-[(5-oxidanylidenepyrrolidin-2-yl)carbonylamino]-5-phenylmethoxy-pentanoyl]amino]butanoyl]amino]-3-sulfanyl-propanoyl]-phenylmethoxycarbonyl-amino]-3-phenylmethoxycarbonyl-3-(phenylmethyl)hexanoic acid

Systemtic Name: 6-azanyl-2-[(4-methoxyphenyl)methyl]-2-[[2-[[4-oxidanyl-4-oxidanylidene-2-[[5-oxidanylidene-2-[(5-oxidanylidenepyrrolidin-2-yl)carbonylamino]-5-phenylmethoxy-pentanoyl]amino]butanoyl]amino]-3-sulfanyl-propanoyl]-phenylmethoxycarbonyl-amino]-3-phenylmethoxycarbonyl-3-(phenylmethyl)hexanoic acid Openeye Name: 6-amino-3-benzyl-3-benzyloxycarbonyl-2-[benzyloxycarbonyl-[2-[[2-[[5-benzyloxy-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-2-[(4-methoxyphenyl)methyl]hexanoic acid CAS Name: 6-amino-2-[[2-[[2-[[1,5-dioxo-2-[[oxo-(5-oxo-2-pyrrolidinyl)methyl]amino]-5-phenylmethoxypentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]-phenylmethoxycarbonylamino]-2-[(4-methoxyphenyl)methyl]-3-phenylmethoxycarbonyl-3-(phenylmethyl)hexanoic acid IUPAC Name: 6-amino-3-benzyl-2-[[2-[[4-hydroxy-4-oxo-2-[[5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]-5-phenylmethoxypentanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]-phenylmethoxycarbonylamino]-2-[(4-methoxyphenyl)methyl]-3-phenylmethoxycarbonylhexanoic acid Traditional Name: 6-amino-2-[[2-[[2-[[5-benzoxy-5-keto-2-(pyroglutamoylamino)pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-mercapto-propanoyl]-carbobenzoxy-amino]-3-benzyl-3-carbobenzoxy-2-p-anisyl-hexanoic acid Formula: C61H68N6O16S MolecularWeight: 1173.28822

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC(C(=O)O)(C(CCCN)(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)N(C(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)OCC4=CC=CC=C4)NC(=O)C5CCC(=O)N5)C(=O)OCC6=CC=CC=C6

Isomeric SMILES

COC1=CC=C(C=C1)CC(C(=O)O)(C(CCCN)(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)N(C(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)OCC4=CC=CC=C4)NC(=O)C5CCC(=O)N5)C(=O)OCC6=CC=CC=C6

InChI

InChI=1S/C61H68N6O16S/c1-80-45-25-23-41(24-26-45)35-61(57(76)77,60(31-14-32-62,34-40-15-6-2-7-16-40)58(78)82-37-43-19-10-4-11-20-43)67(59(79)83-38-44-21-12-5-13-22-44)56(75)49(39-84)66-55(74)48(33-51(69)70)65-54(73)47(64-53(72)46-27-29-50(68)63-46)28-30-52(71)81-36-42-17-8-3-9-18-42/h2-13,15-26,46-49,84H,14,27-39,62H2,1H3,(H,63,68)(H,64,72)(H,65,73)(H,66,74)(H,69,70)(H,76,77)