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

• ChemBase ID: 212799
• Molecular Formular: C27H27N5O6
• Molecular Mass: 517.53318
• Monoisotopic Mass: 517.19613361
• 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)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H27N5O6/c1-15(24(34)31-12-6-11-21(31)26(36)37)29-23(33)22(13-16-14-28-19-9-4-2-7-17(16)19)32-25(35)18-8-3-5-10-20(18)30-27(32)38/h2-5,7-10,14-15,21-22,28H,6,11-13H2,1H3,(H,29,33)(H,30,38)(H,36,37)/t15-,21-,22-/m0/s1
• InChIKey: GCYUBLCJWCARQS-RXYZOABWSA-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]propanoyl]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]propanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164268709
• PubChem CID: 16404669

CALCULATED PROPERTIES

• Acid pKa: 3.6892514
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.81289595
• LogD (pH = 7.4): -0.687734
• Log P: 2.6220872
• Molar Refractivity: 137.2407 cm^3
• Polarizability: 52.771362 Å^3
• Polar Surface Area: 151.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds