(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-methylpentanoic acid

• ChemBase ID: 215640
• Molecular Formular: C30H35N5O6
• Molecular Mass: 561.6288
• Monoisotopic Mass: 561.25873387
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC(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)C
• InChI: InChI=1S/C30H35N5O6/c1-16(2)13-23(29(39)40)32-27(37)25(17(3)4)34-26(36)24(14-18-15-31-21-11-7-5-9-19(18)21)35-28(38)20-10-6-8-12-22(20)33-30(35)41/h5-12,15-17,23-25,31H,13-14H2,1-4H3,(H,32,37)(H,33,41)(H,34,36)(H,39,40)/t23-,24-,25-/m0/s1
• InChIKey: WFZLZHKZCBUWEJ-SDHOMARFSA-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-methylpentanoic 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-methylpentanoic acid

Database IDs

• PubChem SID: 164271550
• PubChem CID: 16406209

CALCULATED PROPERTIES

• Acid pKa: 3.96524
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.948145
• LogD (pH = 7.4): 1.3123119
• Log P: 4.491027
• Molar Refractivity: 152.2208 cm^3
• Polarizability: 58.998444 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds