(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

C32H36F3N5O6 — CID 25181111

About (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 25181111) has the molecular formula C32H36F3N5O6 and a molecular weight of 643.66 g/mol. Its IUPAC name is (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 25181111
• Molecular Formula: C32H36F3N5O6
• Molecular Weight: 643.66 g/mol
• Exact Mass: 643.26
• IUPAC Name: (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H35N5O4.C2HF3O2/c1-2-26(37)35-30(31)32-19-9-14-25(28(38)33-20-21-15-17-24(36)18-16-21)34-29(39)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23;3-2(4,5)1(6)7/h3-8,10-13,15-18,25,27,36H,2,9,14,19-20H2,1H3,(H,33,38)(H,34,39)(H3,31,32,35,37);(H,6,7)/t25-;/m1./s1
• InChIKey: BNYDZQDAZWOMNM-VQIWEWKSSA-N
• XLogP: 3.58
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (CID 25181111) is (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is CCC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is BNYDZQDAZWOMNM-VQIWEWKSSA-N. The full InChI is InChI=1S/C30H35N5O4.C2HF3O2/c1-2-26(37)35-30(31)32-19-9-14-25(28(38)33-20-21-15-17-24(36)18-16-21)34-29(39)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23;3-2(4,5)1(6)7/h3-8,10-13,15-18,25,27,36H,2,9,14,19-20H2,1H3,(H,33,38)(H,34,39)(H3,31,32,35,37);(H,6,7)/t25-;/m1./s1.

What are the key properties of (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?

(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 643.66 g/mol, XLogP of 3.58, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25181111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).