(2R)-2-({2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 215287
• Molecular Formular: C30H25ClN4O5S
• Molecular Mass: 589.0613
• Monoisotopic Mass: 588.1234186
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CSC)cccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H25ClN4O5S/c1-41-15-22(29(38)39)33-27(36)19-10-3-5-12-23(19)35-28(37)24-14-20-18-9-2-4-11-21(18)32-25(20)26(34(24)30(35)40)16-7-6-8-17(31)13-16/h2-13,22,24,26,32H,14-15H2,1H3,(H,33,36)(H,38,39)/t22-,24-,26?/m0/s1
• InChIKey: WWTXBBQCXXKCMC-RLANRKKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-({2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164271197
• PubChem CID: 16405896

CALCULATED PROPERTIES

• Acid pKa: 3.1980116
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3159142
• LogD (pH = 7.4): 1.1492865
• Log P: 4.5950813
• Molar Refractivity: 155.2671 cm^3
• Polarizability: 60.518085 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds