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

• ChemBase ID: 212293
• Molecular Formular: C26H27N5O6
• Molecular Mass: 505.52248
• Monoisotopic Mass: 505.19613361
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N5O6/c1-14(2)22(24(35)28-13-21(32)33)30-23(34)20(11-15-12-27-18-9-5-3-7-16(15)18)31-25(36)17-8-4-6-10-19(17)29-26(31)37/h3-10,12,14,20,22,27H,11,13H2,1-2H3,(H,28,35)(H,29,37)(H,30,34)(H,32,33)/t20-,22-/m0/s1
• InChIKey: MFXYTMCNJLAKPI-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268203
• PubChem CID: 16404369

CALCULATED PROPERTIES

• Acid pKa: 3.7866745
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.9530851
• LogD (pH = 7.4): -0.6003486
• Log P: 2.6681526
• Molar Refractivity: 134.0533 cm^3
• Polarizability: 51.655582 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds