(2S)-N-(3-butoxypropyl)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

• ChemBase ID: 209090
• Molecular Formular: C27H38N4O4
• Molecular Mass: 482.61502
• Monoisotopic Mass: 482.28930572
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCCOCCCC)CC(C)C
• Canonical SMILES: CCCCOCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C27H38N4O4/c1-5-6-15-35-16-9-13-28-24(32)22(17-18(2)3)31-25(33)27(4)23-20(12-14-30(27)26(31)34)19-10-7-8-11-21(19)29-23/h7-8,10-11,18,22,29H,5-6,9,12-17H2,1-4H3,(H,28,32)/t22-,27-/m0/s1
• InChIKey: SOLJRLWFADHTGR-CUNXSJBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-butoxypropyl)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
• IUPAC Traditional name: (2S)-N-(3-butoxypropyl)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

Database IDs

• PubChem SID: 164265000
• PubChem CID: 16402598

CALCULATED PROPERTIES

• Acid pKa: 14.883772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.479453
• LogD (pH = 7.4): 3.479453
• Log P: 3.479453
• Molar Refractivity: 134.9378 cm^3
• Polarizability: 53.37256 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds