2-[6-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]acetic acid

• ChemBase ID: 216511
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c12N(C(=O)NCCCCCC(=O)NCC(=O)O)CCn1c1c(n2)cccc1
• Canonical SMILES: O=C(NCC(=O)O)CCCCCNC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C18H23N5O4/c24-15(20-12-16(25)26)8-2-1-5-9-19-18(27)23-11-10-22-14-7-4-3-6-13(14)21-17(22)23/h3-4,6-7H,1-2,5,8-12H2,(H,19,27)(H,20,24)(H,25,26)
• InChIKey: ZARDJGVHRIWAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]acetic acid
• IUPAC Traditional name: (6-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}hexanamido)acetic acid

Database IDs

• PubChem SID: 164272421
• PubChem CID: 8016165

CALCULATED PROPERTIES

• Acid pKa: 4.0654316
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.67640644
• LogD (pH = 7.4): -2.3480663
• Log P: 0.686006
• Molar Refractivity: 96.4663 cm^3
• Polarizability: 38.27113 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds