(2S)-N-benzyl-4-(methylsulfanyl)-2-({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: 214851
• Molecular Formular: C31H30N4O3S
• Molecular Mass: 538.6599
• Monoisotopic Mass: 538.20386184
• SMILES: N12C(=O)c3c(C1c1c(CC2C(=O)N[C@H](C(=O)NCc2ccccc2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccccc1)NC(=O)C1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C31H30N4O3S/c1-39-16-15-25(29(36)32-18-19-9-3-2-4-10-19)34-30(37)26-17-23-20-11-7-8-14-24(20)33-27(23)28-21-12-5-6-13-22(21)31(38)35(26)28/h2-14,25-26,28,33H,15-18H2,1H3,(H,32,36)(H,34,37)/t25-,26?,28?/m0/s1
• InChIKey: QSHBITULIXIKGP-MRNPYCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-4-(methylsulfanyl)-2-({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-benzyl-4-(methylsulfanyl)-2-({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: 164270761
• PubChem CID: 16405521

CALCULATED PROPERTIES

• Acid pKa: 12.409927
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8114128
• LogD (pH = 7.4): 3.8114092
• Log P: 3.8114128
• Molar Refractivity: 153.5883 cm^3
• Polarizability: 59.97751 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