(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}pentanamide

• ChemBase ID: 213495
• Molecular Formular: C33H38N4O3
• Molecular Mass: 538.67982
• Monoisotopic Mass: 538.2943911
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC2=CCCCC2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCCC1=CCCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C33H38N4O3/c1-3-20(2)28(32(39)34-18-17-21-11-5-4-6-12-21)36-31(38)27-19-25-22-13-9-10-16-26(22)35-29(25)30-23-14-7-8-15-24(23)33(40)37(27)30/h7-11,13-16,20,27-28,30,35H,3-6,12,17-19H2,1-2H3,(H,34,39)(H,36,38)/t20?,27-,28-,30?/m0/s1
• InChIKey: IGGXOXUSSQPNQA-QRRIHYKISA-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}pentanamide
• 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}pentanamide

Database IDs

• PubChem SID: 164269405
• PubChem CID: 16405080

CALCULATED PROPERTIES

• Acid pKa: 12.52857
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.842894
• LogD (pH = 7.4): 4.842891
• Log P: 4.842894
• Molar Refractivity: 156.7566 cm^3
• Polarizability: 61.091125 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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