3-[1-[2-[2-[[2-[[2-[(1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]-2-oxidanyl-ethyl]amino]-2-oxidanylidene-ethyl]amino]ethylamino]-2-oxidanylidene-ethyl]-7-[(4-carbamimidoylphenyl)methoxy]-2-oxidanylidene-3,5-dihydro-1,4-benzodiazepin-4-yl]propanoic acid

Systemtic Name: 3-[1-[2-[2-[[2-[[2-[(1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]-2-oxidanyl-ethyl]amino]-2-oxidanylidene-ethyl]amino]ethylamino]-2-oxidanylidene-ethyl]-7-[(4-carbamimidoylphenyl)methoxy]-2-oxidanylidene-3,5-dihydro-1,4-benzodiazepin-4-yl]propanoic acid Openeye Name: 3-[1-[2-[2-[[2-[[2-[[2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-hydroxy-ethyl]amino]-2-oxo-ethyl]amino]ethylamino]-2-oxo-ethyl]-7-[(4-carbamimidoylphenyl)methoxy]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]propanoic acid CAS Name: 3-[1-[2-[2-[[2-[[2-[(1-amino-3-mercapto-1-oxopropan-2-yl)amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-7-[(4-carbamimidoylphenyl)methoxy]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]propanoic acid IUPAC Name: 3-[1-[2-[2-[[2-[[2-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-7-[(4-carbamimidoylphenyl)methoxy]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]propanoic acid Traditional Name: 3-[7-(4-amidinobenzyl)oxy-1-[2-[2-[[2-[[2-[[2-amino-2-keto-1-(mercaptomethyl)ethyl]amino]-2-hydroxy-ethyl]amino]-2-keto-ethyl]amino]ethylamino]-2-keto-ethyl]-2-keto-3,5-dihydro-1,4-benzodiazepin-4-yl]propionic acid Formula: C31H43N9O8S MolecularWeight: 701.79362

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C=CC(=C2)OCC3=CC=C(C=C3)C(=N)N)N(C(=O)CN1CCC(=O)O)CC(=O)NCCNCC(=O)NCC(NC(CS)C(=O)N)O

Isomeric SMILES

C1C2=C(C=CC(=C2)OCC3=CC=C(C=C3)C(=N)N)N(C(=O)CN1CCC(=O)O)CC(=O)NCCNCC(=O)NCC(NC(CS)C(=O)N)O

InChI

InChI=1S/C31H43N9O8S/c32-30(33)20-3-1-19(2-4-20)17-48-22-5-6-24-21(11-22)14-39(10-7-29(45)46)16-28(44)40(24)15-27(43)36-9-8-35-12-25(41)37-13-26(42)38-23(18-49)31(34)47/h1-6,11,23,26,35,38,42,49H,7-10,12-18H2,(H3,32,33)(H2,34,47)(H,36,43)(H,37,41)(H,45,46)