(2E)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}-N-(3-methylbutyl)acetamide

• ChemBase ID: 207417
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/C(=O)NCCC(C)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CC(CCNC(=O)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H25N5O3/c1-13(2)7-8-22-19(27)10-23-26-12-20(28)25-11-17-15(9-18(25)21(26)29)14-5-3-4-6-16(14)24-17/h3-6,10,13,18,24H,7-9,11-12H2,1-2H3,(H,22,27)/b23-10+/t18-/m0/s1
• InChIKey: QDNYFFJAPBOXDZ-TXRNYMQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}-N-(3-methylbutyl)acetamide
• IUPAC Traditional name: (2E)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}-N-(3-methylbutyl)acetamide

Database IDs

• PubChem SID: 164263327
• PubChem CID: 9560517

CALCULATED PROPERTIES

• Acid pKa: 14.823387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3556675
• LogD (pH = 7.4): 1.3556676
• Log P: 1.3556676
• Molar Refractivity: 108.2334 cm^3
• Polarizability: 42.364697 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds