(2S)-3-(4-hydroxyphenyl)-2-[(2S)-4-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]propanoic acid

• ChemBase ID: 216431
• Molecular Formular: C25H29N5O5
• Molecular Mass: 479.52826
• Monoisotopic Mass: 479.21686905
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)O)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1CCn2c1nc1c2cccc1)CC(C)C
• InChI: InChI=1S/C25H29N5O5/c1-15(2)13-19(22(32)26-20(23(33)34)14-16-7-9-17(31)10-8-16)28-25(35)30-12-11-29-21-6-4-3-5-18(21)27-24(29)30/h3-10,15,19-20,31H,11-14H2,1-2H3,(H,26,32)(H,28,35)(H,33,34)/t19-,20-/m0/s1
• InChIKey: LGOUYJGYXNFDLG-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[(2S)-4-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(2S)-4-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}pentanamido]propanoic acid

Database IDs

• PubChem SID: 164272341
• PubChem CID: 16406770

CALCULATED PROPERTIES

• Acid pKa: 3.5882535
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1782336
• LogD (pH = 7.4): -0.25247556
• Log P: 2.9445264
• Molar Refractivity: 127.0712 cm^3
• Polarizability: 50.29013 Å^3
• Polar Surface Area: 136.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds