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

• ChemBase ID: 215080
• Molecular Formular: C28H30N6O7
• Molecular Mass: 562.5738
• Monoisotopic Mass: 562.21759733
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H30N6O7/c1-14(2)23(25(37)31-20(27(39)40)12-22(29)35)33-24(36)21(11-15-13-30-18-9-5-3-7-16(15)18)34-26(38)17-8-4-6-10-19(17)32-28(34)41/h3-10,13-14,20-21,23,30H,11-12H2,1-2H3,(H2,29,35)(H,31,37)(H,32,41)(H,33,36)(H,39,40)/t20-,21-,23-/m0/s1
• InChIKey: BMMMJVIULFAQEE-FUDKSRODSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270990
• PubChem CID: 16405724

CALCULATED PROPERTIES

• Acid pKa: 3.68804
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.022199208
• LogD (pH = 7.4): -1.522141
• Log P: 1.7881622
• Molar Refractivity: 146.4048 cm^3
• Polarizability: 56.585735 Å^3
• Polar Surface Area: 203.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds