(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide

C33H35N5O3 — CID 70279694

About (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide

(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide (PubChem CID 70279694) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide
• PubChem CID: 70279694
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide
• SMILES: NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C33H35N5O3/c34-32(35)36-22-10-17-29(30(40)37-23-24-18-20-28(39)21-19-24)38-31(41)33(25-11-4-1-5-12-25,26-13-6-2-7-14-26)27-15-8-3-9-16-27/h1-9,11-16,18-21,29,39H,10,17,22-23H2,(H,37,40)(H,38,41)(H4,34,35,36)/t29-/m1/s1
• InChIKey: FORXEYGGFIIWAW-GDLZYMKVSA-N
• XLogP: 3.58
• TPSA: 142.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide (CID 70279694) is (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide is NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide?

The InChIKey is FORXEYGGFIIWAW-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H35N5O3/c34-32(35)36-22-10-17-29(30(40)37-23-24-18-20-28(39)21-19-24)38-31(41)33(25-11-4-1-5-12-25,26-13-6-2-7-14-26)27-15-8-3-9-16-27/h1-9,11-16,18-21,29,39H,10,17,22-23H2,(H,37,40)(H,38,41)(H4,34,35,36)/t29-/m1/s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide?

(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide has a molecular weight of 549.68 g/mol, XLogP of 3.58, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide is sourced from PubChem (CID 70279694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).