N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide

C20H41N2O10PS — CID 118346320

IUPACN-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide
SMILESCOCCCCC(=O)NCC(NC(=O)CCCCOC)OP(O)(=S)OCCOCCOCCO
InChIInChI=1S/C20H41N2O10PS/c1-27-10-5-3-7-18(24)21-17-20(22-19(25)8-4-6-11-28-2)32-33(26,34)31-16-15-30-14-13-29-12-9-23/h20,23H,3-17H2,1-2H3,(H,21,24)(H,22,25)(H,26,34)
InChIKeyZDFTUVKLTHAYHD-UHFFFAOYSA-N
MW532.59 g/mol
LogP0.45
Rot. Bonds24

About N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide

N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide (PubChem CID 118346320) has the molecular formula C20H41N2O10PS and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide.

Molecular Properties

Compound NameN-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide
PubChem CID118346320
Molecular FormulaC20H41N2O10PS
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC NameN-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide
SMILESCOCCCCC(=O)NCC(NC(=O)CCCCOC)OP(O)(=S)OCCOCCOCCO
InChIInChI=1S/C20H41N2O10PS/c1-27-10-5-3-7-18(24)21-17-20(22-19(25)8-4-6-11-28-2)32-33(26,34)31-16-15-30-14-13-29-12-9-23/h20,23H,3-17H2,1-2H3,(H,21,24)(H,22,25)(H,26,34)
InChIKeyZDFTUVKLTHAYHD-UHFFFAOYSA-N
XLogP0.45
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-3-(5-hydroxypentanoylamino)propyl]pentanamide
CID 126626249
1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 87267769
N,N'-bis(3-dodecoxypropyl)decanediamide;N,N'-bis[2-(2-hydroxyethoxy)ethyl]dodecanediamide;N,N'-bis[2-(2-hydroxyethoxy)ethyl]tridecanediamide;N,N'-bis(3-methoxypropyl)decanediamide;N,N'-bis(3-methoxypropyl)dodecanediamide;N,N'-bis(3-methoxypropyl)icosanediamide
CID 161275900
1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate
CID 171599723
N-hexadecyl-6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexanamide
CID 177289166
6-[2-(3-methoxypropoxy)ethoxy]hexanehydrazide
CID 103175984
5-methoxy-N-(2-methoxyethyl)pentanamide
CID 58281484
ethane;N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-9-propan-2-yloxynonanamide;molecular hydrogen
CID 155740333
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-methylsulfonylpentanamide
CID 177226030
5-hydroxy-N-(1-methoxypropan-2-yl)pentanamide
CID 79199618
6-hydroxy-N-(3-methoxypropyl)hexanamide
CID 177359571
1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate
CID 153492878

Frequently Asked Questions

What is the IUPAC name of N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide?
The IUPAC name of N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide (CID 118346320) is N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide.
What is the SMILES notation for N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide?
The canonical SMILES for N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide is COCCCCC(=O)NCC(NC(=O)CCCCOC)OP(O)(=S)OCCOCCOCCO.
What is the InChIKey of N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide?
The InChIKey is ZDFTUVKLTHAYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N2O10PS/c1-27-10-5-3-7-18(24)21-17-20(22-19(25)8-4-6-11-28-2)32-33(26,34)31-16-15-30-14-13-29-12-9-23/h20,23H,3-17H2,1-2H3,(H,21,24)(H,22,25)(H,26,34).
What are the key properties of N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide?
N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide has a molecular weight of 532.59 g/mol, XLogP of 0.45, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[hydroxy-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinothioyl]oxy-2-(5-methoxypentanoylamino)ethyl]-5-methoxypentanamide is sourced from PubChem (CID 118346320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).