(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride

C28H33ClN4O3 — CID 70280051

About (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride

(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride (PubChem CID 70280051) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride
• PubChem CID: 70280051
• Molecular Formula: C28H33ClN4O3
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.22
• IUPAC Name: (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride
• SMILES: COc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCC/N=C/N)C(N)=O)cc1.Cl
• InChI: InChI=1S/C28H32N4O3.ClH/c1-35-24-16-14-21(15-17-24)19-32(25(27(30)33)13-8-18-31-20-29)28(34)26(22-9-4-2-5-10-22)23-11-6-3-7-12-23;/h2-7,9-12,14-17,20,25-26H,8,13,18-19H2,1H3,(H2,29,31)(H2,30,33);1H/t25-;/m1./s1
• InChIKey: YUJRJVNWOFNUNB-VQIWEWKSSA-N
• XLogP: 3.90
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride?

The IUPAC name of (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride (CID 70280051) is (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride.

What is the SMILES notation for (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride?

The canonical SMILES for (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride is COc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCC/N=C/N)C(N)=O)cc1.Cl.

What is the InChIKey of (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride?

The InChIKey is YUJRJVNWOFNUNB-VQIWEWKSSA-N. The full InChI is InChI=1S/C28H32N4O3.ClH/c1-35-24-16-14-21(15-17-24)19-32(25(27(30)33)13-8-18-31-20-29)28(34)26(22-9-4-2-5-10-22)23-11-6-3-7-12-23;/h2-7,9-12,14-17,20,25-26H,8,13,18-19H2,1H3,(H2,29,31)(H2,30,33);1H/t25-;/m1./s1.

What are the key properties of (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride?

(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride has a molecular weight of 509.05 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride is sourced from PubChem (CID 70280051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).