(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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}propanamide

• ChemBase ID: 214423
• Molecular Formular: C30H32N4O3
• Molecular Mass: 496.60008
• Monoisotopic Mass: 496.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC2=CCCCC2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NCCC1=CCCCC1
• InChI: InChI=1S/C30H32N4O3/c1-18(28(35)31-16-15-19-9-3-2-4-10-19)32-29(36)25-17-23-20-11-7-8-14-24(20)33-26(23)27-21-12-5-6-13-22(21)30(37)34(25)27/h5-9,11-14,18,25,27,33H,2-4,10,15-17H2,1H3,(H,31,35)(H,32,36)/t18-,25-,27?/m0/s1
• InChIKey: DROJOGMMZLHURQ-YZAZIPGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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}propanamide
• IUPAC Traditional name: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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}propanamide

Database IDs

• PubChem SID: 164270333
• PubChem CID: 16405354

CALCULATED PROPERTIES

• Acid pKa: 12.530963
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5108302
• LogD (pH = 7.4): 3.5108273
• Log P: 3.5108302
• Molar Refractivity: 143.16 cm^3
• Polarizability: 55.560402 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds