(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide

C36H37N9O6 — CID 57065300

About (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide

(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide (PubChem CID 57065300) has the molecular formula C36H37N9O6 and a molecular weight of 691.75 g/mol. Its IUPAC name is (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide
• PubChem CID: 57065300
• Molecular Formula: C36H37N9O6
• Molecular Weight: 691.75 g/mol
• Exact Mass: 691.29
• IUPAC Name: (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide
• SMILES: NC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])N(CCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H37N9O6/c37-32(46)30(22-13-23-39-34(38)40-45(50)51)41(33(47)31(26-14-5-1-6-15-26)27-16-7-2-8-17-27)24-25-42-35(48)43(28-18-9-3-10-19-28)44(36(42)49)29-20-11-4-12-21-29/h1-12,14-21,30-31H,13,22-25H2,(H2,37,46)(H3,38,39,40)/t30-/m1/s1
• InChIKey: RCYGFEZABPSOHQ-SSEXGKCCSA-N
• XLogP: 2.18
• TPSA: 205.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide?

The IUPAC name of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide (CID 57065300) is (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide.

What is the SMILES notation for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide?

The canonical SMILES for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide is NC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])N(CCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O)C(=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide?

The InChIKey is RCYGFEZABPSOHQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H37N9O6/c37-32(46)30(22-13-23-39-34(38)40-45(50)51)41(33(47)31(26-14-5-1-6-15-26)27-16-7-2-8-17-27)24-25-42-35(48)43(28-18-9-3-10-19-28)44(36(42)49)29-20-11-4-12-21-29/h1-12,14-21,30-31H,13,22-25H2,(H2,37,46)(H3,38,39,40)/t30-/m1/s1.

What are the key properties of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide?

(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide has a molecular weight of 691.75 g/mol, XLogP of 2.18, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide is sourced from PubChem (CID 57065300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).