(2S)-N-(furan-2-ylmethyl)-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: 215744
• Molecular Formular: C29H28N4O4S
• Molecular Mass: 528.62202
• Monoisotopic Mass: 528.1831264
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2occc2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccco1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C29H28N4O4S/c1-38-14-12-23(27(34)30-16-17-7-6-13-37-17)32-28(35)24-15-21-18-8-4-5-11-22(18)31-25(21)26-19-9-2-3-10-20(19)29(36)33(24)26/h2-11,13,23-24,26,31H,12,14-16H2,1H3,(H,30,34)(H,32,35)/t23-,24-,26?/m0/s1
• InChIKey: OWXVMMAXNQCBSH-OKHNBNEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164271654
• PubChem CID: 16406302

CALCULATED PROPERTIES

• Acid pKa: 12.045495
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8716595
• LogD (pH = 7.4): 2.871651
• Log P: 2.8716595
• Molar Refractivity: 145.9792 cm^3
• Polarizability: 56.83587 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds