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

• ChemBase ID: 215095
• Molecular Formular: C32H37N5O6
• Molecular Mass: 587.66608
• Monoisotopic Mass: 587.27438393
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C32H37N5O6/c1-18(2)27(29(39)34-16-19-11-13-20(14-12-19)31(41)42)36-28(38)26(15-21-17-33-24-9-5-3-7-22(21)24)37-30(40)23-8-4-6-10-25(23)35-32(37)43/h3-10,17-20,26-27,33H,11-16H2,1-2H3,(H,34,39)(H,35,43)(H,36,38)(H,41,42)/t19-,20-,26-,27-/m0/s1
• InChIKey: STXWVAZPHDMOEM-GQHLQYEBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271005
• PubChem CID: 16405735

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 3.2817852
• LogD (pH = 7.4): 1.5480583
• Log P: 4.527197
• Molar Refractivity: 159.9536 cm^3
• Polarizability: 61.950687 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds