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

• ChemBase ID: 212310
• Molecular Formular: C27H29N5O6
• Molecular Mass: 519.54906
• Monoisotopic Mass: 519.21178367
• 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(C)C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C27H29N5O6/c1-14(2)22(26(36)37)31-23(33)15(3)29-24(34)21(12-16-13-28-19-10-6-4-8-17(16)19)32-25(35)18-9-5-7-11-20(18)30-27(32)38/h4-11,13-15,21-22,28H,12H2,1-3H3,(H,29,34)(H,30,38)(H,31,33)(H,36,37)/t15-,21-,22-/m0/s1
• InChIKey: NESDWFNGGHRDCW-RXYZOABWSA-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]propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164268220
• PubChem CID: 16404383

CALCULATED PROPERTIES

• Acid pKa: 3.7986403
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.5334072
• LogD (pH = 7.4): -0.026138375
• Log P: 3.2369168
• Molar Refractivity: 138.5472 cm^3
• Polarizability: 53.490307 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