[2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium

C31H37N3O5P+ — CID 23386976

IUPAC[2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium
SMILESCCC(=O)NCCC(=O)N(CCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C31H36N3O5P/c1-2-28(35)33-21-19-30(37)34(23-31(38)39)22-12-20-32-29(36)24-40(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18H,2,12,19-24H2,1H3,(H2-,32,33,35,36,38,39)/p+1
InChIKeyPLRZFSPTXGJNED-UHFFFAOYSA-O
MW562.63 g/mol
LogP2.32
Rot. Bonds15

About [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium

[2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium (PubChem CID 23386976) has the molecular formula C31H37N3O5P+ and a molecular weight of 562.63 g/mol. Its IUPAC name is [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium
PubChem CID23386976
Molecular FormulaC31H37N3O5P+
Molecular Weight562.63 g/mol
Exact Mass562.25
IUPAC Name[2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium
SMILESCCC(=O)NCCC(=O)N(CCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C31H36N3O5P/c1-2-28(35)33-21-19-30(37)34(23-31(38)39)22-12-20-32-29(36)24-40(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18H,2,12,19-24H2,1H3,(H2-,32,33,35,36,38,39)/p+1
InChIKeyPLRZFSPTXGJNED-UHFFFAOYSA-O
XLogP2.32
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 52.32
H-Bond Donors ≤ 53
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

(2-Carboxy-2-((methoxycarbonyl)amino)ethyl)triphenylphosphonium
CID 126075
3-[[2-(Dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
CID 89462811
3-[[2-(Dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462839
(2-Carboxy-2-((methoxycarbonyl)amino)ethyl)triphenylphosphonium chloride
CID 21120641
[1-(2,2-Dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide
CID 10940710
[(2R)-2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium
CID 6336029
2-Acetamido-3-diphenylphosphorylbutanoic acid
CID 9946137
[2-Oxo-2-[3-[[3-oxo-3-[3-(propanoylamino)propylamino]propanoyl]amino]propylamino]ethyl]-triphenylphosphanium
CID 23387096
2-(2-Oxoazetidin-1-yl)-2-(triphenyl-lambda5-phosphanylidene)acetic acid
CID 88205395
[4-[2-[[2-(Methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium
CID 90424568
2-[Acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium
CID 118685633
2-[Acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium
CID 118688310

Frequently Asked Questions

What is the IUPAC name of [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium?
The IUPAC name of [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium (CID 23386976) is [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium.
What is the SMILES notation for [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium?
The canonical SMILES for [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium is CCC(=O)NCCC(=O)N(CCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)O.
What is the InChIKey of [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium?
The InChIKey is PLRZFSPTXGJNED-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36N3O5P/c1-2-28(35)33-21-19-30(37)34(23-31(38)39)22-12-20-32-29(36)24-40(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18H,2,12,19-24H2,1H3,(H2-,32,33,35,36,38,39)/p+1.
What are the key properties of [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium?
[2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium has a molecular weight of 562.63 g/mol, XLogP of 2.32, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[carboxymethyl-[3-(propanoylamino)propanoyl]amino]propylamino]-2-oxoethyl]-triphenylphosphanium is sourced from PubChem (CID 23386976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).