[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium

C36H45N3O7PS+ — CID 138521724

IUPAC[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium
SMILESCCOC(=O)CNC(=O)C(CSC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OC
InChIInChI=1S/C36H44N3O7PS/c1-3-46-33(41)25-38-35(43)31(39-32(40)23-22-30(37)36(44)45-2)26-48-34(42)21-13-14-24-47(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-31H,3,13-14,21-26,37H2,1-2H3,(H-,38,39,40,43)/p+1
InChIKeyREAHYZRVCNFHRE-UHFFFAOYSA-O
MW694.81 g/mol
LogP2.86
Rot. Bonds19

About [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium

[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium (PubChem CID 138521724) has the molecular formula C36H45N3O7PS+ and a molecular weight of 694.81 g/mol. Its IUPAC name is [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium.

Molecular Properties

Compound Name[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium
PubChem CID138521724
Molecular FormulaC36H45N3O7PS+
Molecular Weight694.81 g/mol
Exact Mass694.27
IUPAC Name[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium
SMILESCCOC(=O)CNC(=O)C(CSC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OC
InChIInChI=1S/C36H44N3O7PS/c1-3-46-33(41)25-38-35(43)31(39-32(40)23-22-30(37)36(44)45-2)26-48-34(42)21-13-14-24-47(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-31H,3,13-14,21-26,37H2,1-2H3,(H-,38,39,40,43)/p+1
InChIKeyREAHYZRVCNFHRE-UHFFFAOYSA-O
XLogP2.86
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.81
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium bromide
CID 138521707
[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide
CID 138521923
[2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-2-oxoethyl]-triphenylphosphanium bromide
CID 138521854
methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080446
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
[[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138521827
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-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium
CID 138521888
ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080454
[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138522022
[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138532286
methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080410

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium?
The IUPAC name of [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium (CID 138521724) is [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium.
What is the SMILES notation for [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium?
The canonical SMILES for [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium is CCOC(=O)CNC(=O)C(CSC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OC.
What is the InChIKey of [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium?
The InChIKey is REAHYZRVCNFHRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H44N3O7PS/c1-3-46-33(41)25-38-35(43)31(39-32(40)23-22-30(37)36(44)45-2)26-48-34(42)21-13-14-24-47(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-31H,3,13-14,21-26,37H2,1-2H3,(H-,38,39,40,43)/p+1.
What are the key properties of [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium?
[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium has a molecular weight of 694.81 g/mol, XLogP of 2.86, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium is sourced from PubChem (CID 138521724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).