N-[(3R)-4-[[2-[[(3S)-1-carbamimidoyl-2-oxidanyl-piperidin-3-yl]amino]-2-oxidanylidene-ethyl]amino]-4-oxidanylidene-3-[(phenylmethyl)sulfonylamino]butyl]isoquinoline-1-carboxamide

Systemtic Name: N-[(3R)-4-[[2-[[(3S)-1-carbamimidoyl-2-oxidanyl-piperidin-3-yl]amino]-2-oxidanylidene-ethyl]amino]-4-oxidanylidene-3-[(phenylmethyl)sulfonylamino]butyl]isoquinoline-1-carboxamide Openeye Name: N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxy-3-piperidyl]amino]-2-oxo-ethyl]amino]-4-oxo-butyl]isoquinoline-1-carboxamide CAS Name: N-[(3R)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxy-3-piperidinyl]amino]-2-oxoethyl]amino]-4-oxo-3-[(phenylmethyl)sulfonylamino]butyl]-1-isoquinolinecarboxamide IUPAC Name: N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]isoquinoline-1-carboxamide Traditional Name: N-[(3R)-4-[[2-[[(3S)-1-amidino-2-hydroxy-3-piperidyl]amino]-2-keto-ethyl]amino]-3-(benzylsulfonylamino)-4-keto-butyl]isoquinoline-1-carboxamide Formula: C29H36N8O6S MolecularWeight: 624.71114

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(N(C1)C(=N)N)O)NC(=O)CNC(=O)C(CCNC(=O)C2=NC=CC3=CC=CC=C32)NS(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

C1C[C@@H](C(N(C1)C(=N)N)O)NC(=O)CNC(=O)[C@@H](CCNC(=O)C2=NC=CC3=CC=CC=C32)NS(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C29H36N8O6S/c30-29(31)37-16-6-11-23(28(37)41)35-24(38)17-34-26(39)22(36-44(42,43)18-19-7-2-1-3-8-19)13-15-33-27(40)25-21-10-5-4-9-20(21)12-14-32-25/h1-5,7-10,12,14,22-23,28,36,41H,6,11,13,15-18H2,(H3,30,31)(H,33,40)(H,34,39)(H,35,38)/t22-,23+,28?/m1/s1