(2S)-3-phenyl-2-[6-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]propanoic acid

• ChemBase ID: 216699
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)Cc3ccccc3)CCn1c1c(n2)cccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCCCCNC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C25H29N5O4/c31-22(27-20(23(32)33)17-18-9-3-1-4-10-18)13-5-2-8-14-26-25(34)30-16-15-29-21-12-7-6-11-19(21)28-24(29)30/h1,3-4,6-7,9-12,20H,2,5,8,13-17H2,(H,26,34)(H,27,31)(H,32,33)/t20-/m0/s1
• InChIKey: FGSUFNFKVIVYCH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[6-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-(6-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}hexanamido)propanoic acid

Database IDs

• PubChem SID: 164272609
• PubChem CID: 16406936

CALCULATED PROPERTIES

• Acid pKa: 4.134506
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6153265
• LogD (pH = 7.4): -0.079271786
• Log P: 3.0004141
• Molar Refractivity: 125.5792 cm^3
• Polarizability: 49.669796 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds