4-({[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 213304
• Molecular Formular: C30H34N4O6
• Molecular Mass: 546.61416
• Monoisotopic Mass: 546.24783483
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)NCC2CC[C@@H](C(=O)O)CC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C30H34N4O6/c35-26(31-18-20-12-14-21(15-13-20)29(38)39)24-11-6-16-33(24)28(37)25(17-19-7-2-1-3-8-19)34-27(36)22-9-4-5-10-23(22)32-30(34)40/h1-5,7-10,20-21,24-25H,6,11-18H2,(H,31,35)(H,32,40)(H,38,39)/t20?,21-,24-,25-/m0/s1
• InChIKey: JVLCYFZXODGWLB-CXLHKDEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269214
• PubChem CID: 16404983

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5681937
• LogD (pH = 7.4): 0.8344709
• Log P: 3.8136053
• Molar Refractivity: 147.5606 cm^3
• Polarizability: 56.06194 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds