2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid

C33H34ClF3N8O4 — CID 122525169

About 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid

2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid (PubChem CID 122525169) has the molecular formula C33H34ClF3N8O4 and a molecular weight of 699.13 g/mol. Its IUPAC name is 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid
• PubChem CID: 122525169
• Molecular Formula: C33H34ClF3N8O4
• Molecular Weight: 699.13 g/mol
• Exact Mass: 698.23
• IUPAC Name: 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid
• SMILES: NC(CC1CN(Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)N/N=C/c3ccc(Cl)c(C(F)(F)F)c3)c2)N=N1)C(=O)O
• InChI: InChI=1S/C33H34ClF3N8O4/c34-27-9-7-20(14-26(27)33(35,36)37)17-39-42-31(47)25-16-24(44-11-2-1-3-12-44)8-10-29(25)40-30(46)22-6-4-5-21(13-22)18-45-19-23(41-43-45)15-28(38)32(48)49/h4-10,13-14,16-17,23,28H,1-3,11-12,15,18-19,38H2,(H,40,46)(H,42,47)(H,48,49)/b39-17+
• InChIKey: FGGDVPCQKAMYLE-HZTVMEOHSA-N
• XLogP: 5.72
• TPSA: 165.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.13
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid?

The IUPAC name of 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid (CID 122525169) is 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid.

What is the SMILES notation for 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid?

The canonical SMILES for 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid is NC(CC1CN(Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)N/N=C/c3ccc(Cl)c(C(F)(F)F)c3)c2)N=N1)C(=O)O.

What is the InChIKey of 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid?

The InChIKey is FGGDVPCQKAMYLE-HZTVMEOHSA-N. The full InChI is InChI=1S/C33H34ClF3N8O4/c34-27-9-7-20(14-26(27)33(35,36)37)17-39-42-31(47)25-16-24(44-11-2-1-3-12-44)8-10-29(25)40-30(46)22-6-4-5-21(13-22)18-45-19-23(41-43-45)15-28(38)32(48)49/h4-10,13-14,16-17,23,28H,1-3,11-12,15,18-19,38H2,(H,40,46)(H,42,47)(H,48,49)/b39-17+.

What are the key properties of 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid?

2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid has a molecular weight of 699.13 g/mol, XLogP of 5.72, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid is sourced from PubChem (CID 122525169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).