(4S)-4-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-5-[[1-(3-chloranyl-5-methoxy-phenyl)sulfonylpiperidin-4-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-5-[[1-(3-chloranyl-5-methoxy-phenyl)sulfonylpiperidin-4-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-(allyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoyl]amino]-5-[[1-(3-chloro-5-methoxy-phenyl)sulfonyl-4-piperidyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-3-(4-carbamimidoylphenyl)-1-oxo-2-[[oxo(prop-2-enoxy)methyl]amino]propyl]amino]-5-[[1-(3-chloro-5-methoxyphenyl)sulfonyl-4-piperidinyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-5-[[1-(3-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-(allyloxycarbonylamino)-3-(4-amidinophenyl)propanoyl]amino]-5-[[1-(3-chloro-5-methoxy-phenyl)sulfonyl-4-piperidyl]amino]-5-keto-valeric acid Formula: C31H39ClN6O9S MolecularWeight: 707.19416

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)Cl)S(=O)(=O)N2CCC(CC2)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=C(C=C3)C(=N)N)NC(=O)OCC=C

Isomeric SMILES

COC1=CC(=CC(=C1)Cl)S(=O)(=O)N2CCC(CC2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)C(=N)N)NC(=O)OCC=C

InChI

InChI=1S/C31H39ClN6O9S/c1-3-14-47-31(43)37-26(15-19-4-6-20(7-5-19)28(33)34)30(42)36-25(8-9-27(39)40)29(41)35-22-10-12-38(13-11-22)48(44,45)24-17-21(32)16-23(18-24)46-2/h3-7,16-18,22,25-26H,1,8-15H2,2H3,(H3,33,34)(H,35,41)(H,36,42)(H,37,43)(H,39,40)/t25-,26-/m0/s1