(2S)-N-[(4-methylphenyl)methyl]-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: 215409
• Molecular Formular: C32H32N4O3S
• Molecular Mass: 552.68648
• Monoisotopic Mass: 552.2195119
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H32N4O3S/c1-19-11-13-20(14-12-19)18-33-30(37)26(15-16-40-2)35-31(38)27-17-24-21-7-5-6-10-25(21)34-28(24)29-22-8-3-4-9-23(22)32(39)36(27)29/h3-14,26-27,29,34H,15-18H2,1-2H3,(H,33,37)(H,35,38)/t26-,27-,29?/m0/s1
• InChIKey: NMKJUIHPJMMBRO-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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: 164271319
• PubChem CID: 16406005

CALCULATED PROPERTIES

• Acid pKa: 12.4507
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.3248343
• LogD (pH = 7.4): 4.324831
• Log P: 4.3248343
• Molar Refractivity: 158.6295 cm^3
• Polarizability: 61.74279 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds