(2S)-N-cyclohexyl-4-(methylsulfanyl)-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}butanamide

• ChemBase ID: 215298
• Molecular Formular: C30H34N4O3S
• Molecular Mass: 530.68096
• Monoisotopic Mass: 530.23516197
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCCC2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NC1CCCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C30H34N4O3S/c1-38-16-15-24(28(35)31-18-9-3-2-4-10-18)33-29(36)25-17-22-19-11-7-8-14-23(19)32-26(22)27-20-12-5-6-13-21(20)30(37)34(25)27/h5-8,11-14,18,24-25,27,32H,2-4,9-10,15-17H2,1H3,(H,31,35)(H,33,36)/t24-,25-,27?/m0/s1
• InChIKey: BSCFZVNXPBRJSY-MVAOMIMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclohexyl-4-(methylsulfanyl)-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}butanamide
• IUPAC Traditional name: (2S)-N-cyclohexyl-4-(methylsulfanyl)-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}butanamide

Database IDs

• PubChem SID: 164271208
• PubChem CID: 16405904

CALCULATED PROPERTIES

• Acid pKa: 12.462555
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8862102
• LogD (pH = 7.4): 3.8862069
• Log P: 3.8862102
• Molar Refractivity: 149.9899 cm^3
• Polarizability: 58.859173 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds