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

• ChemBase ID: 215680
• 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)C(CC)C)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCC([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/c1-5-17(4)25(29(39)40)34-27(37)24(16(2)3)33-26(36)23(14-18-15-31-21-12-8-6-10-19(18)21)35-28(38)20-11-7-9-13-22(20)32-30(35)41/h6-13,15-17,23-25,31H,5,14H2,1-4H3,(H,32,41)(H,33,36)(H,34,37)(H,39,40)/t17?,23-,24-,25-/m0/s1
• InChIKey: WEBDYYQPNJARBQ-SVPKYYDDSA-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]-3-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]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164271590
• PubChem CID: 16406245

CALCULATED PROPERTIES

• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 3.9615417
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 3.0225418
• LogD (pH = 7.4): 1.3882208
• Log P: 4.5689807
• Molar Refractivity: 152.1438 cm^3
• Polarizability: 58.998444 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds