2-azanyl-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)-3-phenylsulfanyl-2,4-bis(propanoylamino)butanoic acid

Systemtic Name: 2-azanyl-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)-3-phenylsulfanyl-2,4-bis(propanoylamino)butanoic acid Openeye Name: 2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)-3-phenylsulfanyl-2,4-bis(propanoylamino)butanoic acid CAS Name: 2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)-2,4-bis(1-oxopropylamino)-3-(phenylthio)butanoic acid IUPAC Name: 2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)-3-phenylsulfanyl-2,4-bis(propanoylamino)butanoic acid Traditional Name: 3-(1-amidino-3-pyrrolin-3-yl)-2-amino-3-(phenylthio)-2,4-dipropionamido-butyric acid Formula: C21H30N6O4S MolecularWeight: 462.5657

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NCC(C1=CCN(C1)C(=N)N)(C(C(=O)O)(N)NC(=O)CC)SC2=CC=CC=C2

Isomeric SMILES

CCC(=O)NCC(C1=CCN(C1)C(=N)N)(C(C(=O)O)(N)NC(=O)CC)SC2=CC=CC=C2

InChI

InChI=1S/C21H30N6O4S/c1-3-16(28)25-13-20(32-15-8-6-5-7-9-15,14-10-11-27(12-14)19(22)23)21(24,18(30)31)26-17(29)4-2/h5-10H,3-4,11-13,24H2,1-2H3,(H3,22,23)(H,25,28)(H,26,29)(H,30,31)