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

• ChemBase ID: 215740
• Molecular Formular: C31H29N5O6
• Molecular Mass: 567.59186
• Monoisotopic Mass: 567.21178367
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C31H29N5O6/c1-18(27(37)34-25(30(40)41)15-19-9-3-2-4-10-19)33-28(38)26(16-20-17-32-23-13-7-5-11-21(20)23)36-29(39)22-12-6-8-14-24(22)35-31(36)42/h2-14,17-18,25-26,32H,15-16H2,1H3,(H,33,38)(H,34,37)(H,35,42)(H,40,41)/t18-,25-,26-/m0/s1
• InChIKey: LAPPJCVHLTXWJL-ATANMQQVSA-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]propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271650
• PubChem CID: 16406298

CALCULATED PROPERTIES

• Acid pKa: 3.79771
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.3013399
• LogD (pH = 7.4): 0.7422665
• Log P: 4.005748
• Molar Refractivity: 154.1706 cm^3
• Polarizability: 59.37695 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