(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-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: 211612
• Molecular Formular: C32H36N4O3
• Molecular Mass: 524.65324
• Monoisotopic Mass: 524.27874103
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC2=CCCCC2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)NCCC1=CCCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H36N4O3/c1-19(2)27(31(38)33-17-16-20-10-4-3-5-11-20)35-30(37)26-18-24-21-12-8-9-15-25(21)34-28(24)29-22-13-6-7-14-23(22)32(39)36(26)29/h6-10,12-15,19,26-27,29,34H,3-5,11,16-18H2,1-2H3,(H,33,38)(H,35,37)/t26-,27-,29?/m0/s1
• InChIKey: XVJPMPHGNKHRLK-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-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]-3-methyl-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: 164267522
• PubChem CID: 16403965

CALCULATED PROPERTIES

• Acid pKa: 12.506033
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.3983254
• LogD (pH = 7.4): 4.398322
• Log P: 4.3983254
• Molar Refractivity: 152.1556 cm^3
• Polarizability: 59.247353 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers, Diastereomers
• Classification: Derivatives & analogs of Natural Compounds