benzyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}-3-methylbutyl]carbamate

• ChemBase ID: 106410
• Molecular Formular: C30H38N6O6
• Molecular Mass: 578.65932
• Monoisotopic Mass: 578.28528297
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C30H38N6O6/c1-18(2)14-24(36-30(40)41-17-20-8-5-4-6-9-20)28(39)35-23(10-7-13-33-29(31)32)27(38)34-21-11-12-22-19(3)15-26(37)42-25(22)16-21/h4-6,8-9,11-12,15-16,18,23-24H,7,10,13-14,17H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H4,31,32,33)/t23-,24-/m0/s1
• InChIKey: XDHCDHWCFOQOCP-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}-3-methylbutyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}-3-methylbutyl]carbamate
• Synonyms: Z-Leu-Arg-AMC; Z-LR-AMC; Z-Leu-Arg-7-Amino-4-Methylcoumarin

Database IDs

• PubChem SID: 162105986
• PubChem CID: 25108601

CALCULATED PROPERTIES

• Acid pKa: 12.321041
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.5196549
• LogD (pH = 7.4): 0.5237905
• Log P: 2.5619547
• Molar Refractivity: 168.624 cm^3
• Polarizability: 60.262268 Å^3
• Polar Surface Area: 184.73 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false