(2S)-N-(3-butoxypropyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}pentanamide

• ChemBase ID: 208182
• Molecular Formular: C25H40N4O4
• Molecular Mass: 460.6095
• Monoisotopic Mass: 460.30495578
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCCOCCCC)C(CC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCOCCCNC(=O)[C@H](C(CC)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H40N4O4/c1-4-6-12-33-13-8-11-26-24(31)23(18(3)5-2)27-25(32)28-15-19-14-20(17-28)21-9-7-10-22(30)29(21)16-19/h7,9-10,18-20,23H,4-6,8,11-17H2,1-3H3,(H,26,31)(H,27,32)/t18?,19-,20+,23+/m1/s1
• InChIKey: AMUSIYOPBWTCSE-KOUBEBKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-butoxypropyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}pentanamide
• IUPAC Traditional name: (2S)-N-(3-butoxypropyl)-3-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]pentanamide

Database IDs

• PubChem SID: 164264092
• PubChem CID: 16402119

CALCULATED PROPERTIES

• Acid pKa: 14.81853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3526467
• LogD (pH = 7.4): 1.3526473
• Log P: 1.3526473
• Molar Refractivity: 130.7441 cm^3
• Polarizability: 49.579258 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds