(2S)-N-[2-(1H-indol-3-yl)ethyl]-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase ID: 197758
• Molecular Formular: C27H33N5O3S
• Molecular Mass: 507.64762
• Monoisotopic Mass: 507.23041094
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCc4c[nH]c5c4cccc5)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H33N5O3S/c1-36-12-10-23(26(34)28-11-9-19-14-29-22-6-3-2-5-21(19)22)30-27(35)31-15-18-13-20(17-31)24-7-4-8-25(33)32(24)16-18/h2-8,14,18,20,23,29H,9-13,15-17H2,1H3,(H,28,34)(H,30,35)/t18-,20+,23+/m1/s1
• InChIKey: RBRLXUWJUCHHKW-RFWXGWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanamide
• IUPAC Traditional name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-4-(methylsulfanyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanamide

Database IDs

• PubChem SID: 164253668
• PubChem CID: 1751830

CALCULATED PROPERTIES

• Acid pKa: 14.812431
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4470246
• LogD (pH = 7.4): 1.4470248
• Log P: 1.447025
• Molar Refractivity: 144.9078 cm^3
• Polarizability: 55.669895 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds