(2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

• ChemBase ID: 212081
• Molecular Formular: C28H31N5O7
• Molecular Mass: 549.57504
• Monoisotopic Mass: 549.22234836
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H31N5O7/c1-14(2)22(25(36)32-23(15(3)34)27(38)39)31-24(35)21(12-16-13-29-19-10-6-4-8-17(16)19)33-26(37)18-9-5-7-11-20(18)30-28(33)40/h4-11,13-15,21-23,29,34H,12H2,1-3H3,(H,30,40)(H,31,35)(H,32,36)(H,38,39)/t15?,21-,22-,23-/m0/s1
• InChIKey: UFUCBUIDUQDHOE-WGVDHVNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164267991
• PubChem CID: 16404238

CALCULATED PROPERTIES

• Acid pKa: 3.7238193
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.8307874
• LogD (pH = 7.4): -0.6891904
• Log P: 2.606582
• Molar Refractivity: 144.5097 cm^3
• Polarizability: 55.97463 Å^3
• Polar Surface Area: 180.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds