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

• ChemBase ID: 212024
• Molecular Formular: C28H29N5O6
• Molecular Mass: 531.55976
• Monoisotopic Mass: 531.21178367
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H29N5O6/c1-16(25(35)32-12-10-17(11-13-32)27(37)38)30-24(34)23(14-18-15-29-21-8-4-2-6-19(18)21)33-26(36)20-7-3-5-9-22(20)31-28(33)39/h2-9,15-17,23,29H,10-14H2,1H3,(H,30,34)(H,31,39)(H,37,38)/t16-,23-/m0/s1
• InChIKey: NXJYJHDDQUZYBZ-HJPURHCSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267934
• PubChem CID: 16404209

CALCULATED PROPERTIES

• Acid pKa: 4.159127
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2420188
• LogD (pH = 7.4): -0.46143422
• Log P: 2.5994606
• Molar Refractivity: 142.2517 cm^3
• Polarizability: 54.60595 Å^3
• Polar Surface Area: 151.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds