(2S)-1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 213211
• Molecular Formular: C29H31N5O6
• Molecular Mass: 545.58634
• Monoisotopic Mass: 545.22743374
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C29H31N5O6/c1-16(2)24(27(37)33-13-7-12-22(33)28(38)39)32-25(35)23(14-17-15-30-20-10-5-3-8-18(17)20)34-26(36)19-9-4-6-11-21(19)31-29(34)40/h3-6,8-11,15-16,22-24,30H,7,12-14H2,1-2H3,(H,31,40)(H,32,35)(H,38,39)/t22-,23-,24-/m0/s1
• InChIKey: FNLDIMYFBKJNTD-HJOGWXRNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269121
• PubChem CID: 16404922

CALCULATED PROPERTIES

• Acid pKa: 3.8122985
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.8192637
• LogD (pH = 7.4): 0.25284144
• Log P: 3.5095823
• Molar Refractivity: 146.2363 cm^3
• Polarizability: 56.441227 Å^3
• Polar Surface Area: 151.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds