tert-butyl N-[(1S)-2-hydroxy-1-{[(1S)-1-{[(1S)-3-methyl-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamate

• ChemBase ID: 106459
• Molecular Formular: C33H42N4O8
• Molecular Mass: 622.70858
• Monoisotopic Mass: 622.30026432
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CC(C)C)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H42N4O8/c1-19(2)14-24(29(40)34-22-12-13-23-20(3)15-28(39)44-27(23)17-22)35-30(41)25(16-21-10-8-7-9-11-21)36-31(42)26(18-38)37-32(43)45-33(4,5)6/h7-13,15,17,19,24-26,38H,14,16,18H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)/t24-,25-,26-/m0/s1
• InChIKey: OMHIHIGZYGKHGH-GSDHBNRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-2-hydroxy-1-{[(1S)-1-{[(1S)-3-methyl-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-2-hydroxy-1-{[(1S)-1-{[(1S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamate
• Synonyms: D-Pro-Phe-Arg-AMC; D-PFR-AMC; D-Pro-Phe-Arg-7-Amino-4-Methylcoumarin

Database IDs

• PubChem SID: 162105467
• PubChem CID: 25108646

CALCULATED PROPERTIES

• Acid pKa: 11.785591
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 3.2476847
• LogD (pH = 7.4): 3.247669
• Log P: 3.247685
• Molar Refractivity: 167.8513 cm^3
• Polarizability: 64.63305 Å^3
• Polar Surface Area: 172.16 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false