(2S)-N-(butan-2-yl)-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: 215606
• Molecular Formular: C28H32N4O3S
• Molecular Mass: 504.64368
• Monoisotopic Mass: 504.2195119
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC(CC)C)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NC(CC)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H32N4O3S/c1-4-16(2)29-26(33)22(13-14-36-3)31-27(34)23-15-20-17-9-7-8-12-21(17)30-24(20)25-18-10-5-6-11-19(18)28(35)32(23)25/h5-12,16,22-23,25,30H,4,13-15H2,1-3H3,(H,29,33)(H,31,34)/t16?,22-,23-,25?/m0/s1
• InChIKey: DJHDQVLTJNRSES-YLUPUGMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(butan-2-yl)-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)-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}-N-(sec-butyl)butanamide

Database IDs

• PubChem SID: 164271516
• PubChem CID: 16406178

CALCULATED PROPERTIES

• Acid pKa: 12.463003
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3828452
• LogD (pH = 7.4): 3.3828418
• Log P: 3.3828452
• Molar Refractivity: 142.6671 cm^3
• Polarizability: 55.904224 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds