4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 215559
• Molecular Formular: C30H36N4O6S
• Molecular Mass: 580.69504
• Monoisotopic Mass: 580.23555589
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NCC1CC[C@@H](C(=O)O)CC1)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1CC[C@H](CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C30H36N4O6S/c1-41-16-15-24(26(35)31-18-20-11-13-21(14-12-20)29(38)39)32-27(36)25(17-19-7-3-2-4-8-19)34-28(37)22-9-5-6-10-23(22)33-30(34)40/h2-10,20-21,24-25H,11-18H2,1H3,(H,31,35)(H,32,36)(H,33,40)(H,38,39)/t20?,21-,24-,25-/m0/s1
• InChIKey: BSVJWNAVNNNGFO-CXLHKDEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164271469
• PubChem CID: 16406135

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.9469566
• LogD (pH = 7.4): 1.213229
• Log P: 4.192368
• Molar Refractivity: 156.9602 cm^3
• Polarizability: 59.845264 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds