N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide

C21H32N3O6P — CID 18338850

IUPACN-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide
SMILESCCOP(=O)(CNC(=O)C(CC(C)C)N1C(=O)c2ccccc2NC(=O)C1C)OCC
InChIInChI=1S/C21H32N3O6P/c1-6-29-31(28,30-7-2)13-22-20(26)18(12-14(3)4)24-15(5)19(25)23-17-11-9-8-10-16(17)21(24)27/h8-11,14-15,18H,6-7,12-13H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyYILIGPFNVIHMOJ-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.22
Rot. Bonds10

About N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide

N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide (PubChem CID 18338850) has the molecular formula C21H32N3O6P and a molecular weight of 453.48 g/mol. Its IUPAC name is N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide.

Molecular Properties

Compound NameN-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide
PubChem CID18338850
Molecular FormulaC21H32N3O6P
Molecular Weight453.48 g/mol
Exact Mass453.20
IUPAC NameN-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide
SMILESCCOP(=O)(CNC(=O)C(CC(C)C)N1C(=O)c2ccccc2NC(=O)C1C)OCC
InChIInChI=1S/C21H32N3O6P/c1-6-29-31(28,30-7-2)13-22-20(26)18(12-14(3)4)24-15(5)19(25)23-17-11-9-8-10-16(17)21(24)27/h8-11,14-15,18H,6-7,12-13H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyYILIGPFNVIHMOJ-UHFFFAOYSA-N
XLogP3.22
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.22
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

2-(3-benzyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-cyclohexyl-4-methylpentanamide
CID 18338652
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide
CID 139088580
N-(2-amino-2-oxoethyl)-2-[(3S)-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-(2-methylpropyl)acetamide
CID 10316475
4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 53384175
N-cyclopropyl-2,5-dioxo-4-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 53384173
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)-4-methylpentanamide
CID 110418001
4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 4590908
2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
CID 21065212
N-(2-amino-2-oxoethyl)-2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide
CID 4034929
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
CID 142005631
4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 53384201

Frequently Asked Questions

What is the IUPAC name of N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide?
The IUPAC name of N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide (CID 18338850) is N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide.
What is the SMILES notation for N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide?
The canonical SMILES for N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide is CCOP(=O)(CNC(=O)C(CC(C)C)N1C(=O)c2ccccc2NC(=O)C1C)OCC.
What is the InChIKey of N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide?
The InChIKey is YILIGPFNVIHMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N3O6P/c1-6-29-31(28,30-7-2)13-22-20(26)18(12-14(3)4)24-15(5)19(25)23-17-11-9-8-10-16(17)21(24)27/h8-11,14-15,18H,6-7,12-13H2,1-5H3,(H,22,26)(H,23,25).
What are the key properties of N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide?
N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide has a molecular weight of 453.48 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethoxyphosphorylmethyl)-4-methyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)pentanamide is sourced from PubChem (CID 18338850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).