4-{[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 207808
• Molecular Formular: C27H28N4O5
• Molecular Mass: 488.53502
• Monoisotopic Mass: 488.20597002
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCC1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CCC(CC1)CNC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N4O5/c32-24(29-14-16-9-11-17(12-10-16)26(34)35)23(13-18-15-28-21-7-3-1-5-19(18)21)31-25(33)20-6-2-4-8-22(20)30-27(31)36/h1-8,15-17,23,28H,9-14H2,(H,29,32)(H,30,36)(H,34,35)/t16?,17-,23-/m0/s1
• InChIKey: ZIMQAIQBTNFMDR-QZWQCQKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263718
• PubChem CID: 16401935

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.9308093
• LogD (pH = 7.4): 1.1970863
• Log P: 4.176221
• Molar Refractivity: 133.6606 cm^3
• Polarizability: 51.523357 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds