2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide

C27H37N2O6P — CID 11168275

IUPAC2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide
SMILESCCOP(=O)(CC(=O)N(Cc1ccccc1)C(CC(=O)c1ccccc1)C(=O)NC(C)(C)C)OCC
InChIInChI=1S/C27H37N2O6P/c1-6-34-36(33,35-7-2)20-25(31)29(19-21-14-10-8-11-15-21)23(26(32)28-27(3,4)5)18-24(30)22-16-12-9-13-17-22/h8-17,23H,6-7,18-20H2,1-5H3,(H,28,32)
InChIKeyMSEKRLNMKOAGQX-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.84
Rot. Bonds13

About 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide

2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide (PubChem CID 11168275) has the molecular formula C27H37N2O6P and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide
PubChem CID11168275
Molecular FormulaC27H37N2O6P
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC Name2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide
SMILESCCOP(=O)(CC(=O)N(Cc1ccccc1)C(CC(=O)c1ccccc1)C(=O)NC(C)(C)C)OCC
InChIInChI=1S/C27H37N2O6P/c1-6-34-36(33,35-7-2)20-25(31)29(19-21-14-10-8-11-15-21)23(26(32)28-27(3,4)5)18-24(30)22-16-12-9-13-17-22/h8-17,23H,6-7,18-20H2,1-5H3,(H,28,32)
InChIKeyMSEKRLNMKOAGQX-UHFFFAOYSA-N
XLogP4.84
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
N-tert-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132702936
2-[benzyl-(2-phenylacetyl)amino]-N,N'-ditert-butylpropanediamide
CID 11004638
2-[benzyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-tert-butylbutanamide
CID 132704423
acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate
CID 87516038
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 133147617
2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132747086
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133262887
2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-tert-butylbutanamide
CID 132706968
N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147683
2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146501

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide?
The IUPAC name of 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide (CID 11168275) is 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide.
What is the SMILES notation for 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide?
The canonical SMILES for 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide is CCOP(=O)(CC(=O)N(Cc1ccccc1)C(CC(=O)c1ccccc1)C(=O)NC(C)(C)C)OCC.
What is the InChIKey of 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide?
The InChIKey is MSEKRLNMKOAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2O6P/c1-6-34-36(33,35-7-2)20-25(31)29(19-21-14-10-8-11-15-21)23(26(32)28-27(3,4)5)18-24(30)22-16-12-9-13-17-22/h8-17,23H,6-7,18-20H2,1-5H3,(H,28,32).
What are the key properties of 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide?
2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide has a molecular weight of 516.58 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 11168275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).