(2S)-N-[(2-methoxyphenyl)methyl]-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: 214981
• Molecular Formular: C32H32N4O4S
• Molecular Mass: 568.68588
• Monoisotopic Mass: 568.21442652
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2c(OC)cccc2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccccc1OC)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H32N4O4S/c1-40-27-14-8-3-9-19(27)18-33-30(37)25(15-16-41-2)35-31(38)26-17-23-20-10-6-7-13-24(20)34-28(23)29-21-11-4-5-12-22(21)32(39)36(26)29/h3-14,25-26,29,34H,15-18H2,1-2H3,(H,33,37)(H,35,38)/t25-,26-,29?/m0/s1
• InChIKey: AWVOQYFEZUABCX-QEGCZXFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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: 164270891
• PubChem CID: 16405639

CALCULATED PROPERTIES

• Acid pKa: 12.307812
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6537416
• LogD (pH = 7.4): 3.6537368
• Log P: 3.6537416
• Molar Refractivity: 160.0515 cm^3
• Polarizability: 62.48884 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds