(2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-{[(phenylformamido)methyl]sulfanyl}propanoic acid

• ChemBase ID: 215706
• Molecular Formular: C30H27N5O6S
• Molecular Mass: 585.63028
• Monoisotopic Mass: 585.16820461
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CSCNC(=O)c1ccccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)CSCNC(=O)c1ccccc1
• InChI: InChI=1S/C30H27N5O6S/c36-26(18-8-2-1-3-9-18)32-17-42-16-24(29(39)40)33-27(37)25(14-19-15-31-22-12-6-4-10-20(19)22)35-28(38)21-11-5-7-13-23(21)34-30(35)41/h1-13,15,24-25,31H,14,16-17H2,(H,32,36)(H,33,37)(H,34,41)(H,39,40)/t24-,25-/m0/s1
• InChIKey: RVGJOSFRXWYYDR-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-{[(phenylformamido)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-{[(phenylformamido)methyl]sulfanyl}propanoic acid

Database IDs

• PubChem SID: 164271616
• PubChem CID: 16406268

CALCULATED PROPERTIES

• Acid pKa: 3.3737988
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.730277
• LogD (pH = 7.4): 0.43345776
• Log P: 3.842896
• Molar Refractivity: 157.8395 cm^3
• Polarizability: 60.39757 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