[5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid

C37H61N4O13P — CID 142583423

IUPAC[5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCCOP(C)(=O)O
InChIInChI=1S/C37H61N4O13P/c1-5-20-48-27-30-51-24-17-38-33(42)11-14-37(41-36(45)10-8-9-23-54-55(4,46)47,15-12-34(43)39-18-25-52-31-28-49-21-6-2)16-13-35(44)40-19-26-53-32-29-50-22-7-3/h1-3H,8-32H2,4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)(H,46,47)
InChIKeyRRWUYBVLYKSWCX-UHFFFAOYSA-N
MW800.88 g/mol
LogP0.53
Rot. Bonds37

About [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid

[5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid (PubChem CID 142583423) has the molecular formula C37H61N4O13P and a molecular weight of 800.88 g/mol. Its IUPAC name is [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid.

Molecular Properties

Compound Name[5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid
PubChem CID142583423
Molecular FormulaC37H61N4O13P
Molecular Weight800.88 g/mol
Exact Mass800.40
IUPAC Name[5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCCOP(C)(=O)O
InChIInChI=1S/C37H61N4O13P/c1-5-20-48-27-30-51-24-17-38-33(42)11-14-37(41-36(45)10-8-9-23-54-55(4,46)47,15-12-34(43)39-18-25-52-31-28-49-21-6-2)16-13-35(44)40-19-26-53-32-29-50-22-7-3/h1-3H,8-32H2,4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)(H,46,47)
InChIKeyRRWUYBVLYKSWCX-UHFFFAOYSA-N
XLogP0.53
TPSA218.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.88
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 155330901
methyl 5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate
CID 139430572
4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 161346852
methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane
CID 177246032
[4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid
CID 146478608
4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 170093800
4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
CID 155136303
methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid
CID 122427742
N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide
CID 154643325
4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 176708779
[5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium
CID 153356465
4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
CID 155617879

Frequently Asked Questions

What is the IUPAC name of [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid?
The IUPAC name of [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid (CID 142583423) is [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid.
What is the SMILES notation for [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid?
The canonical SMILES for [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCCOP(C)(=O)O.
What is the InChIKey of [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid?
The InChIKey is RRWUYBVLYKSWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N4O13P/c1-5-20-48-27-30-51-24-17-38-33(42)11-14-37(41-36(45)10-8-9-23-54-55(4,46)47,15-12-34(43)39-18-25-52-31-28-49-21-6-2)16-13-35(44)40-19-26-53-32-29-50-22-7-3/h1-3H,8-32H2,4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)(H,46,47).
What are the key properties of [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid?
[5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid has a molecular weight of 800.88 g/mol, XLogP of 0.53, 37 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid is sourced from PubChem (CID 142583423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).