(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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: 214963
• Molecular Formular: C32H36N4O3S
• Molecular Mass: 556.71824
• Monoisotopic Mass: 556.25081203
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC2=CCCCC2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCCC1=CCCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H36N4O3S/c1-40-18-16-26(30(37)33-17-15-20-9-3-2-4-10-20)35-31(38)27-19-24-21-11-7-8-14-25(21)34-28(24)29-22-12-5-6-13-23(22)32(39)36(27)29/h5-9,11-14,26-27,29,34H,2-4,10,15-19H2,1H3,(H,33,37)(H,35,38)/t26-,27-,29?/m0/s1
• InChIKey: NKLVWGGNNGESFC-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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-[2-(cyclohex-1-en-1-yl)ethyl]-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: 164270873
• PubChem CID: 16405623

CALCULATED PROPERTIES

• Acid pKa: 12.499348
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.1622586
• LogD (pH = 7.4): 4.1622553
• Log P: 4.1622586
• Molar Refractivity: 160.2487 cm^3
• Polarizability: 62.30498 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