[4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

C30H55NO16P2S — CID 162464066

IUPAC[4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESC=CCC(CCCOC(=O)C(CCCO)COCCSCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)OCCCCC(=O)OCC
InChIInChI=1S/C30H55NO16P2S/c1-3-10-24(28(35)46-18-6-5-13-27(34)45-4-2)12-8-19-47-29(36)25(11-7-17-32)23-44-20-22-50-21-14-26(33)31-16-9-15-30(37,48(38,39)40)49(41,42)43/h3,24-25,32,37H,1,4-23H2,2H3,(H,31,33)(H2,38,39,40)(H2,41,42,43)
InChIKeyQWVKHBDYCYAXIE-UHFFFAOYSA-N
MW779.78 g/mol
LogP2.21
Rot. Bonds31

About [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

[4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 162464066) has the molecular formula C30H55NO16P2S and a molecular weight of 779.78 g/mol. Its IUPAC name is [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
PubChem CID162464066
Molecular FormulaC30H55NO16P2S
Molecular Weight779.78 g/mol
Exact Mass779.27
IUPAC Name[4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESC=CCC(CCCOC(=O)C(CCCO)COCCSCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)OCCCCC(=O)OCC
InChIInChI=1S/C30H55NO16P2S/c1-3-10-24(28(35)46-18-6-5-13-27(34)45-4-2)12-8-19-47-29(36)25(11-7-17-32)23-44-20-22-50-21-14-26(33)31-16-9-15-30(37,48(38,39)40)49(41,42)43/h3,24-25,32,37H,1,4-23H2,2H3,(H,31,33)(H2,38,39,40)(H2,41,42,43)
InChIKeyQWVKHBDYCYAXIE-UHFFFAOYSA-N
XLogP2.21
TPSA272.75 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.78
LogP ≤ 52.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate
CID 162197596
[5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid
CID 160614375
[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 53248987
hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate
CID 159400949
bis[2-(hexadecanoylamino)ethyl] 2-[2-(hexadecanoylamino)ethoxymethyl]pentanedioate
CID 176637531
bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate
CID 176637532
ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate
CID 103209827
ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
[4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 162158721
ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
CID 118267091
[4-[(2-hydrazinylacetyl)amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 24768570
ethyl 4-(pentanoylamino)butanoate
CID 60654722

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 162464066) is [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is C=CCC(CCCOC(=O)C(CCCO)COCCSCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)OCCCCC(=O)OCC.
What is the InChIKey of [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The InChIKey is QWVKHBDYCYAXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO16P2S/c1-3-10-24(28(35)46-18-6-5-13-27(34)45-4-2)12-8-19-47-29(36)25(11-7-17-32)23-44-20-22-50-21-14-26(33)31-16-9-15-30(37,48(38,39)40)49(41,42)43/h3,24-25,32,37H,1,4-23H2,2H3,(H,31,33)(H2,38,39,40)(H2,41,42,43).
What are the key properties of [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
[4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 779.78 g/mol, XLogP of 2.21, 31 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 162464066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).