(2S)-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-hydroxypropanoic acid

• ChemBase ID: 214983
• Molecular Formular: C29H23ClN4O6
• Molecular Mass: 558.96912
• Monoisotopic Mass: 558.13061216
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CO)cccc1
• Canonical SMILES: OC[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/C29H23ClN4O6/c30-16-7-5-6-15(12-16)25-24-19(17-8-1-3-10-20(17)31-24)13-23-27(37)34(29(40)33(23)25)22-11-4-2-9-18(22)26(36)32-21(14-35)28(38)39/h1-12,21,23,25,31,35H,13-14H2,(H,32,36)(H,38,39)/t21-,23-,25?/m0/s1
• InChIKey: BWJLSHHSCDHIIP-SJCMYZFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-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-hydroxypropanoic acid

Database IDs

• PubChem SID: 164270893
• PubChem CID: 16405641

CALCULATED PROPERTIES

• Acid pKa: 3.0345504
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6816153
• LogD (pH = 7.4): -0.3577369
• Log P: 3.1126099
• Molar Refractivity: 144.4335 cm^3
• Polarizability: 56.262886 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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