(2S)-N-hexyl-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: 215340
• Molecular Formular: C30H36N4O3S
• Molecular Mass: 532.69684
• Monoisotopic Mass: 532.25081203
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCCCC)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CCSC
• InChI: InChI=1S/C30H36N4O3S/c1-3-4-5-10-16-31-28(35)24(15-17-38-2)33-29(36)25-18-22-19-11-8-9-14-23(19)32-26(22)27-20-12-6-7-13-21(20)30(37)34(25)27/h6-9,11-14,24-25,27,32H,3-5,10,15-18H2,1-2H3,(H,31,35)(H,33,36)/t24-,25-,27?/m0/s1
• InChIKey: YHMQTQSVEOMQTG-MVAOMIMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-hexyl-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-hexyl-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: 164271250
• PubChem CID: 16405943

CALCULATED PROPERTIES

• Acid pKa: 12.521342
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.299976
• LogD (pH = 7.4): 4.299973
• Log P: 4.2999763
• Molar Refractivity: 152.0513 cm^3
• Polarizability: 59.589775 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds