tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

• ChemBase ID: 3950
• Molecular Formular: C38H47N5O7
• Molecular Mass: 685.80908
• Monoisotopic Mass: 685.34754887
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31-/m1/s1
• InChIKey: DDOOHEYBNHOFCV-QNRWOPMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate
• Synonyms: {(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester

Database IDs

• PubChem SID: 160967385; 46507702
• PubChem CID: 46936955

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.128382
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 3.4618115
• LogD (pH = 7.4): 3.4618049
• Log P: 3.461812
• Molar Refractivity: 187.3528 cm^3
• Polarizability: 73.17675 Å^3
• Polar Surface Area: 199.78 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.76
• LOG S: -5.7
• Solubility (Water): 1.38e-03 g/l

DETAILS

DrugBank - DB04353

Drug information: experimental