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

• ChemBase ID: 213554
• Molecular Formular: C28H31N5O6
• Molecular Mass: 533.57564
• Monoisotopic Mass: 533.22743374
• 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(CC)C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C28H31N5O6/c1-4-15(2)23(27(37)38)32-24(34)16(3)30-25(35)22(13-17-14-29-20-11-7-5-9-18(17)20)33-26(36)19-10-6-8-12-21(19)31-28(33)39/h5-12,14-16,22-23,29H,4,13H2,1-3H3,(H,30,35)(H,31,39)(H,32,34)(H,37,38)/t15?,16-,22-,23-/m0/s1
• InChIKey: ZWFQYBOHVJACPQ-SARCZPPBSA-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-methylpentanoic 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-methylpentanoic acid

Database IDs

• PubChem SID: 164269464
• PubChem CID: 16405108

CALCULATED PROPERTIES

• Acid pKa: 3.85786
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.035149
• LogD (pH = 7.4): 0.44658512
• Log P: 3.6814854
• Molar Refractivity: 143.1482 cm^3
• Polarizability: 55.32573 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds