[4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate

C29H33N7O6 — CID 54198927

About [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate

[4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate (PubChem CID 54198927) has the molecular formula C29H33N7O6 and a molecular weight of 575.63 g/mol. Its IUPAC name is [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate.

Molecular Properties

• Compound Name: [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate
• PubChem CID: 54198927
• Molecular Formula: C29H33N7O6
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.25
• IUPAC Name: [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate
• SMILES: NC(=O)OCc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)cc1
• InChI: InChI=1S/C29H33N7O6/c30-26(37)24(12-7-17-33-28(31)34-36(40)41)35(18-20-13-15-21(16-14-20)19-42-29(32)39)27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H2,30,37)(H2,32,39)(H3,31,33,34)/t24-/m1/s1
• InChIKey: PNVNCJWHFUCKAP-XMMPIXPASA-N
• XLogP: 2.17
• TPSA: 209.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate?

The IUPAC name of [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate (CID 54198927) is [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate.

What is the SMILES notation for [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate?

The canonical SMILES for [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate is NC(=O)OCc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)cc1.

What is the InChIKey of [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate?

The InChIKey is PNVNCJWHFUCKAP-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33N7O6/c30-26(37)24(12-7-17-33-28(31)34-36(40)41)35(18-20-13-15-21(16-14-20)19-42-29(32)39)27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H2,30,37)(H2,32,39)(H3,31,33,34)/t24-/m1/s1.

What are the key properties of [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate?

[4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate has a molecular weight of 575.63 g/mol, XLogP of 2.17, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate is sourced from PubChem (CID 54198927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).