benzyl N-[(2R)-1-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

• ChemBase ID: 186163
• Molecular Formular: C24H35N5O6
• Molecular Mass: 489.5646
• Monoisotopic Mass: 489.25873387
• SMILES: N1(C(=O)[C@H](NC(=O)OCc2ccccc2)C)[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc1ccccc1)C)C
• InChI: InChI=1S/C24H35N5O6/c1-15(2)12-18(21(31)26-13-20(25)30)28-22(32)19-10-7-11-29(19)23(33)16(3)27-24(34)35-14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19H,7,10-14H2,1-3H3,(H2,25,30)(H,26,31)(H,27,34)(H,28,32)/t16-,18-,19+/m1/s1
• InChIKey: SMHWZPBUCYICGN-QRQLOZEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2R)-1-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2R)-1-[(2S)-2-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

Database IDs

• PubChem SID: 164242073
• PubChem CID: 40884522

CALCULATED PROPERTIES

• Acid pKa: 12.177422
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.12541135
• LogD (pH = 7.4): 0.12540501
• Log P: 0.12541142
• Molar Refractivity: 126.7605 cm^3
• Polarizability: 49.579147 Å^3
• Polar Surface Area: 159.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds