2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium

C34H42N2O6PS+ — CID 159939954

IUPAC2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium
SMILESCCCOC(=O)C(N)CCC(=O)NC(CS)C(=O)CCC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H41N2O6PS/c1-2-22-42-34(40)29(35)18-20-32(38)36-30(25-44)31(37)19-21-33(39)41-23-24-43(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,29-30H,2,18-25,35H2,1H3,(H-,36,38,44)/p+1
InChIKeyXRYJYADTXSPGPY-UHFFFAOYSA-O
MW637.76 g/mol
LogP3.35
Rot. Bonds18

About 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium

2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium (PubChem CID 159939954) has the molecular formula C34H42N2O6PS+ and a molecular weight of 637.76 g/mol. Its IUPAC name is 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium
PubChem CID159939954
Molecular FormulaC34H42N2O6PS+
Molecular Weight637.76 g/mol
Exact Mass637.25
IUPAC Name2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium
SMILESCCCOC(=O)C(N)CCC(=O)NC(CS)C(=O)CCC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H41N2O6PS/c1-2-22-42-34(40)29(35)18-20-32(38)36-30(25-44)31(37)19-21-33(39)41-23-24-43(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,29-30H,2,18-25,35H2,1H3,(H-,36,38,44)/p+1
InChIKeyXRYJYADTXSPGPY-UHFFFAOYSA-O
XLogP3.35
TPSA124.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.76
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
CID 158578540
2-(2-amino-4-carboxybutanoyl)oxyethyl-triphenylphosphanium
CID 138521982
[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138521870
2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide
CID 138521721
[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide
CID 138521923
dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate
CID 176836509
[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138532217
[[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138521827
[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
CID 160856720
3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide
CID 138521803
[5-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium bromide
CID 138521707
[2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-2-oxoethyl]-triphenylphosphanium bromide
CID 138521854

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium?
The IUPAC name of 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium (CID 159939954) is 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium.
What is the SMILES notation for 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium?
The canonical SMILES for 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium is CCCOC(=O)C(N)CCC(=O)NC(CS)C(=O)CCC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium?
The InChIKey is XRYJYADTXSPGPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H41N2O6PS/c1-2-22-42-34(40)29(35)18-20-32(38)36-30(25-44)31(37)19-21-33(39)41-23-24-43(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,29-30H,2,18-25,35H2,1H3,(H-,36,38,44)/p+1.
What are the key properties of 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium?
2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium has a molecular weight of 637.76 g/mol, XLogP of 3.35, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-amino-5-oxo-5-propoxypentanoyl)amino]-4-oxo-6-sulfanylhexanoyl]oxyethyl-triphenylphosphanium is sourced from PubChem (CID 159939954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).