3-[[4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-prop-2-enyl-amino]propanoic acid

Systemtic Name: 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-prop-2-enyl-amino]propanoic acid Openeye Name: 3-[allyl-[4-[(1-carbamimidoyl-3-piperidyl)methylamino]-2-(2-naphthylsulfonylamino)-4-oxo-butanoyl]amino]propanoic acid CAS Name: 3-[[4-[(1-carbamimidoyl-3-piperidinyl)methylamino]-2-(2-naphthalenylsulfonylamino)-1,4-dioxobutyl]-prop-2-enylamino]propanoic acid IUPAC Name: 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-prop-2-enylamino]propanoic acid Traditional Name: 3-[allyl-[4-[(1-amidino-3-piperidyl)methylamino]-4-keto-2-(2-naphthylsulfonylamino)butanoyl]amino]propionic acid Formula: C27H36N6O6S MolecularWeight: 572.67634

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN(CCC(=O)O)C(=O)C(CC(=O)NCC1CCCN(C1)C(=N)N)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2

Isomeric SMILES

C=CCN(CCC(=O)O)C(=O)C(CC(=O)NCC1CCCN(C1)C(=N)N)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C27H36N6O6S/c1-2-12-32(14-11-25(35)36)26(37)23(16-24(34)30-17-19-6-5-13-33(18-19)27(28)29)31-40(38,39)22-10-9-20-7-3-4-8-21(20)15-22/h2-4,7-10,15,19,23,31H,1,5-6,11-14,16-18H2,(H3,28,29)(H,30,34)(H,35,36)