(2S)-N-cyclopentyl-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: 215360
• Molecular Formular: C29H32N4O3S
• Molecular Mass: 516.65438
• Monoisotopic Mass: 516.2195119
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCC2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NC1CCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C29H32N4O3S/c1-37-15-14-23(27(34)30-17-8-2-3-9-17)32-28(35)24-16-21-18-10-6-7-13-22(18)31-25(21)26-19-11-4-5-12-20(19)29(36)33(24)26/h4-7,10-13,17,23-24,26,31H,2-3,8-9,14-16H2,1H3,(H,30,34)(H,32,35)/t23-,24-,26?/m0/s1
• InChIKey: VVZPZNFNYYKYFX-OKHNBNEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopentyl-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-cyclopentyl-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: 164271270
• PubChem CID: 16405961

CALCULATED PROPERTIES

• Acid pKa: 12.432714
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4416416
• LogD (pH = 7.4): 3.441638
• Log P: 3.4416416
• Molar Refractivity: 145.3889 cm^3
• Polarizability: 57.01673 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