(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide

C31H39N5O3 — CID 54165273

About (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide (PubChem CID 54165273) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide
• PubChem CID: 54165273
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide
• SMILES: CCNC(=O)[C@@H](CCCN=C(N)N)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C)c1ccc(OC)cc1
• InChI: InChI=1S/C31H39N5O3/c1-4-34-29(37)27(16-11-21-35-31(32)33)36(22(2)23-17-19-26(39-3)20-18-23)30(38)28(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,17-20,22,27-28H,4,11,16,21H2,1-3H3,(H,34,37)(H4,32,33,35)/t22-,27-/m1/s1
• InChIKey: ORFJATHYMXBIIM-AJTFRIOCSA-N
• XLogP: 3.98
• TPSA: 123.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
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-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide (CID 54165273) is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide is CCNC(=O)[C@@H](CCCN=C(N)N)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C)c1ccc(OC)cc1.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide?

The InChIKey is ORFJATHYMXBIIM-AJTFRIOCSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-4-34-29(37)27(16-11-21-35-31(32)33)36(22(2)23-17-19-26(39-3)20-18-23)30(38)28(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,17-20,22,27-28H,4,11,16,21H2,1-3H3,(H,34,37)(H4,32,33,35)/t22-,27-/m1/s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide?

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide has a molecular weight of 529.69 g/mol, XLogP of 3.98, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide is sourced from PubChem (CID 54165273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).