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

• ChemBase ID: 215517
• Molecular Formular: C27H29N5O6S
• Molecular Mass: 551.61406
• Monoisotopic Mass: 551.18385467
• 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)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H29N5O6S/c1-15(23(33)30-21(26(36)37)11-12-39-2)29-24(34)22(13-16-14-28-19-9-5-3-7-17(16)19)32-25(35)18-8-4-6-10-20(18)31-27(32)38/h3-10,14-15,21-22,28H,11-13H2,1-2H3,(H,29,34)(H,30,33)(H,31,38)(H,36,37)/t15-,21-,22-/m0/s1
• InChIKey: MDKCJSGKAIYQDL-RXYZOABWSA-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]-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]propanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164271427
• PubChem CID: 16406097

CALCULATED PROPERTIES

• Acid pKa: 3.7663543
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.266152
• LogD (pH = 7.4): -0.27671015
• Log P: 3.00085
• Molar Refractivity: 146.6403 cm^3
• Polarizability: 56.555206 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