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

• ChemBase ID: 214843
• Molecular Formular: C30H26N4O7
• Molecular Mass: 554.55004
• Monoisotopic Mass: 554.18014919
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C30H26N4O7/c35-26(41-17-18-8-2-1-3-9-18)15-24(29(38)39)32-27(36)25(14-19-16-31-22-12-6-4-10-20(19)22)34-28(37)21-11-5-7-13-23(21)33-30(34)40/h1-13,16,24-25,31H,14-15,17H2,(H,32,36)(H,33,40)(H,38,39)/t24-,25-/m0/s1
• InChIKey: LHMZSZQZEKQQFH-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270753
• PubChem CID: 16405514

CALCULATED PROPERTIES

• Acid pKa: 3.4610229
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.0853815
• LogD (pH = 7.4): 0.7277872
• Log P: 4.1144958
• Molar Refractivity: 147.6713 cm^3
• Polarizability: 57.101902 Å^3
• Polar Surface Area: 157.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds