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

• ChemBase ID: 208169
• Molecular Formular: C30H25N5O5
• Molecular Mass: 535.55
• Monoisotopic Mass: 535.18556893
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H25N5O5/c36-27(33-25(29(38)39)13-17-15-31-22-10-4-1-7-19(17)22)26(14-18-16-32-23-11-5-2-8-20(18)23)35-28(37)21-9-3-6-12-24(21)34-30(35)40/h1-12,15-16,25-26,31-32H,13-14H2,(H,33,36)(H,34,40)(H,38,39)/t25-,26-/m0/s1
• InChIKey: YQDJACQAEGKKKO-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264079
• PubChem CID: 1782912

CALCULATED PROPERTIES

• Acid pKa: 3.662395
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.8058972
• LogD (pH = 7.4): 1.3207502
• Log P: 4.641029
• Molar Refractivity: 147.9597 cm^3
• Polarizability: 57.822136 Å^3
• Polar Surface Area: 147.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds