(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide

C29H34N6O5 — CID 57322976

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide (PubChem CID 57322976) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide
• PubChem CID: 57322976
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide
• SMILES: COc1ccc(CCN(C(=O)C(c2ccccc2)c2ccccc2)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)cc1
• InChI: InChI=1S/C29H34N6O5/c1-40-24-16-14-21(15-17-24)18-20-34(25(27(30)36)13-8-19-32-29(31)33-35(38)39)28(37)26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3,(H2,30,36)(H3,31,32,33)/t25-/m0/s1
• InChIKey: IHRGCOZLGOCGFQ-VWLOTQADSA-N
• XLogP: 2.63
• TPSA: 166.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide?

The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide (CID 57322976) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide?

The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide is COc1ccc(CCN(C(=O)C(c2ccccc2)c2ccccc2)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)cc1.

What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide?

The InChIKey is IHRGCOZLGOCGFQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-40-24-16-14-21(15-17-24)18-20-34(25(27(30)36)13-8-19-32-29(31)33-35(38)39)28(37)26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3,(H2,30,36)(H3,31,32,33)/t25-/m0/s1.

What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide?

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide has a molecular weight of 546.63 g/mol, XLogP of 2.63, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 57322976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).