(2S)-N-(3-methylbutyl)-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: 215006
• Molecular Formular: C29H34N4O3S
• Molecular Mass: 518.67026
• Monoisotopic Mass: 518.23516197
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC(C)C)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCCC(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C29H34N4O3S/c1-17(2)12-14-30-27(34)23(13-15-37-3)32-28(35)24-16-21-18-8-6-7-11-22(18)31-25(21)26-19-9-4-5-10-20(19)29(36)33(24)26/h4-11,17,23-24,26,31H,12-16H2,1-3H3,(H,30,34)(H,32,35)/t23-,24-,26?/m0/s1
• InChIKey: NWYLUMDVFTXZTC-OKHNBNEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methylbutyl)-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-(3-methylbutyl)-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: 164270916
• PubChem CID: 16405659

CALCULATED PROPERTIES

• Acid pKa: 12.493158
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6978579
• LogD (pH = 7.4): 3.6978548
• Log P: 3.6978579
• Molar Refractivity: 147.3979 cm^3
• Polarizability: 57.746876 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds