N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide

C30H37N2O6P — CID 56993590

IUPACN-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide
SMILESCCOP(=O)(C(NC(=O)c1ccccc1)C1CCCCC1=O)C(NC(=O)c1ccccc1)C1CCCCC1=O
InChIInChI=1S/C30H37N2O6P/c1-2-38-39(37,29(23-17-9-11-19-25(23)33)31-27(35)21-13-5-3-6-14-21)30(24-18-10-12-20-26(24)34)32-28(36)22-15-7-4-8-16-22/h3-8,13-16,23-24,29-30H,2,9-12,17-20H2,1H3,(H,31,35)(H,32,36)
InChIKeyRMKXXDKJGDFGLP-UHFFFAOYSA-N
MW552.61 g/mol
LogP5.33
Rot. Bonds10

About N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide

N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide (PubChem CID 56993590) has the molecular formula C30H37N2O6P and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide.

Molecular Properties

Compound NameN-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide
PubChem CID56993590
Molecular FormulaC30H37N2O6P
Molecular Weight552.61 g/mol
Exact Mass552.24
IUPAC NameN-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide
SMILESCCOP(=O)(C(NC(=O)c1ccccc1)C1CCCCC1=O)C(NC(=O)c1ccccc1)C1CCCCC1=O
InChIInChI=1S/C30H37N2O6P/c1-2-38-39(37,29(23-17-9-11-19-25(23)33)31-27(35)21-13-5-3-6-14-21)30(24-18-10-12-20-26(24)34)32-28(36)22-15-7-4-8-16-22/h3-8,13-16,23-24,29-30H,2,9-12,17-20H2,1H3,(H,31,35)(H,32,36)
InChIKeyRMKXXDKJGDFGLP-UHFFFAOYSA-N
XLogP5.33
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-oxocyclopentyl)-2-(phenylmethoxycarbonylamino)acetate
CID 162397266
2-(2-oxocyclohexyl)-2-phenylacetic acid
CID 13284199
ethyl N-[(R)-(2-fluorophenyl)-[(1R)-2-oxocyclooctyl]methyl]carbamate
CID 1481353
N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide
CID 40537671
N-[(1S)-1-[ethoxy(phenyl)phosphoryl]-2-phenylethyl]benzamide
CID 11784176
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839
2-benzoylcyclotridecan-1-one
CID 101422484
2-[(1S)-1-hydroxypropyl]cyclohexan-1-one
CID 10749429
(3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one
CID 45113420
ethyl 3-(2-oxocyclohexyl)butanoate
CID 58785848
diethyl 2-(2-oxocyclohexyl)butanedioate
CID 6636230

Frequently Asked Questions

What is the IUPAC name of N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide?
The IUPAC name of N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide (CID 56993590) is N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide.
What is the SMILES notation for N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide?
The canonical SMILES for N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide is CCOP(=O)(C(NC(=O)c1ccccc1)C1CCCCC1=O)C(NC(=O)c1ccccc1)C1CCCCC1=O.
What is the InChIKey of N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide?
The InChIKey is RMKXXDKJGDFGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N2O6P/c1-2-38-39(37,29(23-17-9-11-19-25(23)33)31-27(35)21-13-5-3-6-14-21)30(24-18-10-12-20-26(24)34)32-28(36)22-15-7-4-8-16-22/h3-8,13-16,23-24,29-30H,2,9-12,17-20H2,1H3,(H,31,35)(H,32,36).
What are the key properties of N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide?
N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide has a molecular weight of 552.61 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide is sourced from PubChem (CID 56993590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).