[4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride

C32H41ClN3O4P — CID 131745686

IUPAC[4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride
SMILESCN(CC(=O)NCCNC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.[Cl-]
InChIInChI=1S/C32H40N3O4P.ClH/c1-32(2,3)39-31(38)35(4)25-30(37)34-23-22-33-29(36)21-14-24-40(26-15-8-5-9-16-26,27-17-10-6-11-18-27)28-19-12-7-13-20-28;/h5-13,15-20H,14,21-25H2,1-4H3,(H-,33,34,36,37);1H
InChIKeyIDRNGTFFVXTKLP-UHFFFAOYSA-N
MW598.12 g/mol
LogP0.86
Rot. Bonds12

About [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride

[4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride (PubChem CID 131745686) has the molecular formula C32H41ClN3O4P and a molecular weight of 598.12 g/mol. Its IUPAC name is [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride
PubChem CID131745686
Molecular FormulaC32H41ClN3O4P
Molecular Weight598.12 g/mol
Exact Mass597.25
IUPAC Name[4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride
SMILESCN(CC(=O)NCCNC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.[Cl-]
InChIInChI=1S/C32H40N3O4P.ClH/c1-32(2,3)39-31(38)35(4)25-30(37)34-23-22-33-29(36)21-14-24-40(26-15-8-5-9-16-26,27-17-10-6-11-18-27)28-19-12-7-13-20-28;/h5-13,15-20H,14,21-25H2,1-4H3,(H-,33,34,36,37);1H
InChIKeyIDRNGTFFVXTKLP-UHFFFAOYSA-N
XLogP0.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.12
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium
CID 131737009
2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide
CID 131745688
3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide
CID 89463008
3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride
CID 86274003
3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462839
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 86615121
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
tert-butyl N-(2-hydrazinyl-2-oxoethyl)-N-methylcarbamate
CID 56698929
phenyl N-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamate
CID 60636579
tert-butyl N-methyl-N-[2-oxo-2-[[3-(phenoxymethyl)phenyl]methylamino]ethyl]carbamate
CID 56522271
benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 131719971

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride?
The IUPAC name of [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride (CID 131745686) is [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride.
What is the SMILES notation for [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride?
The canonical SMILES for [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride is CN(CC(=O)NCCNC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.[Cl-].
What is the InChIKey of [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride?
The InChIKey is IDRNGTFFVXTKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N3O4P.ClH/c1-32(2,3)39-31(38)35(4)25-30(37)34-23-22-33-29(36)21-14-24-40(26-15-8-5-9-16-26,27-17-10-6-11-18-27)28-19-12-7-13-20-28;/h5-13,15-20H,14,21-25H2,1-4H3,(H-,33,34,36,37);1H.
What are the key properties of [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride?
[4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride has a molecular weight of 598.12 g/mol, XLogP of 0.86, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride is sourced from PubChem (CID 131745686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).