4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium

C31H40N2O3P+ — CID 131737009

IUPAC4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium
SMILESCN(CCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H39N2O3P/c1-31(2,3)36-30(35)33(4)24-22-29(34)32-23-14-15-25-37(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21H,14-15,22-25H2,1-4H3/p+1
InChIKeyQBJPOZJRTCUTNT-UHFFFAOYSA-O
MW519.65 g/mol
LogP5.13
Rot. Bonds11

About 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium

4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium (PubChem CID 131737009) has the molecular formula C31H40N2O3P+ and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium
PubChem CID131737009
Molecular FormulaC31H40N2O3P+
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium
SMILESCN(CCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H39N2O3P/c1-31(2,3)36-30(35)33(4)24-22-29(34)32-23-14-15-25-37(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21H,14-15,22-25H2,1-4H3/p+1
InChIKeyQBJPOZJRTCUTNT-UHFFFAOYSA-O
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride
CID 131745686
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
4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 86615121
tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462839
7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium
CID 71535114
tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
CID 86935295
ethyl 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetate
CID 19753809
methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium
CID 155520392
tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate
CID 73347887

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium?
The IUPAC name of 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium (CID 131737009) is 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium?
The canonical SMILES for 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium is CN(CCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium?
The InChIKey is QBJPOZJRTCUTNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H39N2O3P/c1-31(2,3)36-30(35)33(4)24-22-29(34)32-23-14-15-25-37(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21H,14-15,22-25H2,1-4H3/p+1.
What are the key properties of 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium?
4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium has a molecular weight of 519.65 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium is sourced from PubChem (CID 131737009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).