(2S)-N-hexyl-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: 215708
• Molecular Formular: C30H36N4O3
• Molecular Mass: 500.63184
• Monoisotopic Mass: 500.27874103
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCCCC)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C30H36N4O3/c1-4-5-6-11-16-31-29(36)25(18(2)3)33-28(35)24-17-22-19-12-9-10-15-23(19)32-26(22)27-20-13-7-8-14-21(20)30(37)34(24)27/h7-10,12-15,18,24-25,27,32H,4-6,11,16-17H2,1-3H3,(H,31,36)(H,33,35)/t24-,25-,27?/m0/s1
• InChIKey: PMGNDUMSUBKRJG-MVAOMIMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-hexyl-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-hexyl-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: 164271618
• PubChem CID: 16406270

CALCULATED PROPERTIES

• Acid pKa: 12.529931
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.5360427
• LogD (pH = 7.4): 4.5360403
• Log P: 4.536043
• Molar Refractivity: 143.9582 cm^3
• Polarizability: 56.53165 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