N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide

C18H30N2O4P2 — CID 59957280

IUPACN-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide
SMILESCOOCC(Cc1ccccc1C=O)NC(=O)C(CCCPC)NCP
InChIInChI=1S/C18H30N2O4P2/c1-23-24-12-16(10-14-6-3-4-7-15(14)11-21)20-18(22)17(19-13-25)8-5-9-26-2/h3-4,6-7,11,16-17,19,26H,5,8-10,12-13,25H2,1-2H3,(H,20,22)
InChIKeyUCJPLCQUDXGROL-UHFFFAOYSA-N
MW400.40 g/mol
LogP1.98
Rot. Bonds14

About N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide

N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide (PubChem CID 59957280) has the molecular formula C18H30N2O4P2 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide.

Molecular Properties

Compound NameN-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide
PubChem CID59957280
Molecular FormulaC18H30N2O4P2
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC NameN-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide
SMILESCOOCC(Cc1ccccc1C=O)NC(=O)C(CCCPC)NCP
InChIInChI=1S/C18H30N2O4P2/c1-23-24-12-16(10-14-6-3-4-7-15(14)11-21)20-18(22)17(19-13-25)8-5-9-26-2/h3-4,6-7,11,16-17,19,26H,5,8-10,12-13,25H2,1-2H3,(H,20,22)
InChIKeyUCJPLCQUDXGROL-UHFFFAOYSA-N
XLogP1.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide
CID 59957283
2-(2-methylphosphanyl-2-oxoethyl)benzaldehyde
CID 123953447
1-(2-formylphenyl)but-3-en-2-yl methyl carbonate
CID 20765022
methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate
CID 54349642
2-(2,2-dihydroxyethyl)benzaldehyde
CID 165000650
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 107144006
5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride
CID 71418371
methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate
CID 102302293
2-(2-methoxypentadec-6-enyl)benzaldehyde
CID 87115337
3-methoxy-2-(phenacylamino)propanoic acid
CID 22284590
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
CID 101249353

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide?
The IUPAC name of N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide (CID 59957280) is N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide.
What is the SMILES notation for N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide?
The canonical SMILES for N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide is COOCC(Cc1ccccc1C=O)NC(=O)C(CCCPC)NCP.
What is the InChIKey of N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide?
The InChIKey is UCJPLCQUDXGROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4P2/c1-23-24-12-16(10-14-6-3-4-7-15(14)11-21)20-18(22)17(19-13-25)8-5-9-26-2/h3-4,6-7,11,16-17,19,26H,5,8-10,12-13,25H2,1-2H3,(H,20,22).
What are the key properties of N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide?
N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide has a molecular weight of 400.40 g/mol, XLogP of 1.98, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide is sourced from PubChem (CID 59957280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).