(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-methylbutanoic acid

• ChemBase ID: 212911
• Molecular Formular: C29H33N5O6
• Molecular Mass: 547.60222
• Monoisotopic Mass: 547.2430838
• 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(C)C)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C29H33N5O6/c1-15(2)23(26(36)33-24(16(3)4)28(38)39)32-25(35)22(13-17-14-30-20-11-7-5-9-18(17)20)34-27(37)19-10-6-8-12-21(19)31-29(34)40/h5-12,14-16,22-24,30H,13H2,1-4H3,(H,31,40)(H,32,35)(H,33,36)(H,38,39)/t22-,23-,24-/m0/s1
• InChIKey: HDRNVJCXWPFIKE-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]-3-methylbutanoic 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-methylbutanoic acid

Database IDs

• PubChem SID: 164268821
• PubChem CID: 16404742

CALCULATED PROPERTIES

• Acid pKa: 3.912126
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.530402
• LogD (pH = 7.4): 0.91707903
• Log P: 4.124412
• Molar Refractivity: 147.5428 cm^3
• Polarizability: 57.161793 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds