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

• ChemBase ID: 215023
• Molecular Formular: C29H33N5O6S
• Molecular Mass: 579.66722
• Monoisotopic Mass: 579.2151548
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CSCC[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/C29H33N5O6S/c1-16(2)24(26(36)31-22(28(38)39)12-13-41-3)33-25(35)23(14-17-15-30-20-10-6-4-8-18(17)20)34-27(37)19-9-5-7-11-21(19)32-29(34)40/h4-11,15-16,22-24,30H,12-14H2,1-3H3,(H,31,36)(H,32,40)(H,33,35)(H,38,39)/t22-,23-,24-/m0/s1
• InChIKey: YHKDSPRTUGLEPQ-HJOGWXRNSA-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]-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270933
• PubChem CID: 16405672

CALCULATED PROPERTIES

• Acid pKa: 3.8755136
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.2590394
• LogD (pH = 7.4): 0.66222656
• Log P: 3.8883452
• Molar Refractivity: 155.6359 cm^3
• Polarizability: 60.226357 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds