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

• ChemBase ID: 211484
• Molecular Formular: C26H26N6O7
• Molecular Mass: 534.52064
• Monoisotopic Mass: 534.1862972
• 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)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H26N6O7/c1-13(22(34)30-19(25(37)38)11-21(27)33)29-23(35)20(10-14-12-28-17-8-4-2-6-15(14)17)32-24(36)16-7-3-5-9-18(16)31-26(32)39/h2-9,12-13,19-20,28H,10-11H2,1H3,(H2,27,33)(H,29,35)(H,30,34)(H,31,39)(H,37,38)/t13-,19-,20-/m0/s1
• InChIKey: LMUMSTDFKNDDQP-MRFFXTKBSA-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]propanamido]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]propanamido]propanoic acid

Database IDs

• PubChem SID: 164267394
• PubChem CID: 16403892

CALCULATED PROPERTIES

• Acid pKa: 3.5608506
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -1.0324366
• LogD (pH = 7.4): -2.455688
• Log P: 0.900667
• Molar Refractivity: 137.4092 cm^3
• Polarizability: 52.923325 Å^3
• Polar Surface Area: 203.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds