4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide

C31H35BrN3O5PS — CID 138521971

IUPAC4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide
SMILESN[C@@H](CSC1CC(=O)N(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)NCC(=O)O.[Br-]
InChIInChI=1S/C31H34N3O5PS.BrH/c32-26(30(38)33-21-29(36)37)22-41-27-20-28(35)34(31(27)39)18-10-11-19-40(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-9,12-17,26-27H,10-11,18-22,32H2,(H-,33,36,37,38);1H/t26-,27?;/m0./s1
InChIKeyQPMWFDVZKIZQKQ-DDXKXVGSSA-N
MW672.58 g/mol
LogP-0.85
Rot. Bonds14

About 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide

4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide (PubChem CID 138521971) has the molecular formula C31H35BrN3O5PS and a molecular weight of 672.58 g/mol. Its IUPAC name is 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide
PubChem CID138521971
Molecular FormulaC31H35BrN3O5PS
Molecular Weight672.58 g/mol
Exact Mass671.12
IUPAC Name4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide
SMILESN[C@@H](CSC1CC(=O)N(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)NCC(=O)O.[Br-]
InChIInChI=1S/C31H34N3O5PS.BrH/c32-26(30(38)33-21-29(36)37)22-41-27-20-28(35)34(31(27)39)18-10-11-19-40(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-9,12-17,26-27H,10-11,18-22,32H2,(H-,33,36,37,38);1H/t26-,27?;/m0./s1
InChIKeyQPMWFDVZKIZQKQ-DDXKXVGSSA-N
XLogP-0.85
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.58
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]pentyl-triphenylphosphanium
CID 138522047
2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
CID 138521989
4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
CID 138521860
2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
CID 138521797
2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid
CID 169080531
(2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 72713394
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
CID 159589502
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide
CID 146387487
2-amino-3-[1-[3-[2-[2-[3-[2-(3-aminopropanoylamino)ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017250

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide?
The IUPAC name of 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide (CID 138521971) is 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide.
What is the SMILES notation for 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide?
The canonical SMILES for 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide is N[C@@H](CSC1CC(=O)N(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)NCC(=O)O.[Br-].
What is the InChIKey of 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide?
The InChIKey is QPMWFDVZKIZQKQ-DDXKXVGSSA-N. The full InChI is InChI=1S/C31H34N3O5PS.BrH/c32-26(30(38)33-21-29(36)37)22-41-27-20-28(35)34(31(27)39)18-10-11-19-40(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-9,12-17,26-27H,10-11,18-22,32H2,(H-,33,36,37,38);1H/t26-,27?;/m0./s1.
What are the key properties of 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide?
4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide has a molecular weight of 672.58 g/mol, XLogP of -0.85, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide is sourced from PubChem (CID 138521971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).