2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-yl-butan-2-yl)carbamoyl]benzoic acid

Systemtic Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-yl-butan-2-yl)carbamoyl]benzoic acid Openeye Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]carbamoyl]benzoic acid CAS Name: 2-[2-[(4-carbamimidoylanilino)-oxomethyl]phenyl]-5-[[[3-methyl-1-(1-pyrrolidinyl)butan-2-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoic acid Traditional Name: 2-[2-[(4-amidinophenyl)carbamoyl]phenyl]-5-[[2-methyl-1-(pyrrolidinomethyl)propyl]carbamoyl]benzoic acid Formula: C31H35N5O4 MolecularWeight: 541.6407

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CN1CCCC1)NC(=O)C2=CC(=C(C=C2)C3=CC=CC=C3C(=O)NC4=CC=C(C=C4)C(=N)N)C(=O)O

Isomeric SMILES

CC(C)C(CN1CCCC1)NC(=O)C2=CC(=C(C=C2)C3=CC=CC=C3C(=O)NC4=CC=C(C=C4)C(=N)N)C(=O)O

InChI

InChI=1S/C31H35N5O4/c1-19(2)27(18-36-15-5-6-16-36)35-29(37)21-11-14-24(26(17-21)31(39)40)23-7-3-4-8-25(23)30(38)34-22-12-9-20(10-13-22)28(32)33/h3-4,7-14,17,19,27H,5-6,15-16,18H2,1-2H3,(H3,32,33)(H,34,38)(H,35,37)(H,39,40)