[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]cyclohexyl]oxy-propan-2-ylphosphinate;methane

C42H70N4O13P- — CID 161327016

IUPAC[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]cyclohexyl]oxy-propan-2-ylphosphinate;methane
SMILESC.C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC(OP(=O)([O-])C(C)C)CC1
InChIInChI=1S/C41H67N4O13P.CH4/c1-6-22-52-28-31-55-25-19-42-37(46)13-16-41(17-14-38(47)43-20-26-56-32-29-53-23-7-2,18-15-39(48)44-21-27-57-33-30-54-24-8-3)45-40(49)35-9-11-36(12-10-35)58-59(50,51)34(4)5;/h1-3,34-36H,9-33H2,4-5H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49)(H,50,51);1H4/p-1
InChIKeyVKXDISQYMLBATM-UHFFFAOYSA-M
MW870.01 g/mol
LogP1.70
Rot. Bonds35

About [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane

[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]cyclohexyl]oxy-propan-2-ylphosphinate;methane (PubChem CID 161327016) has the molecular formula C42H70N4O13P- and a molecular weight of 870.01 g/mol. Its IUPAC name is [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane.

Molecular Properties

Compound Name[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]cyclohexyl]oxy-propan-2-ylphosphinate;methane
PubChem CID161327016
Molecular FormulaC42H70N4O13P-
Molecular Weight870.01 g/mol
Exact Mass869.47
IUPAC Name[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]cyclohexyl]oxy-propan-2-ylphosphinate;methane
SMILESC.C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC(OP(=O)([O-])C(C)C)CC1
InChIInChI=1S/C41H67N4O13P.CH4/c1-6-22-52-28-31-55-25-19-42-37(46)13-16-41(17-14-38(47)43-20-26-56-32-29-53-23-7-2,18-15-39(48)44-21-27-57-33-30-54-24-8-3)45-40(49)35-9-11-36(12-10-35)58-59(50,51)34(4)5;/h1-3,34-36H,9-33H2,4-5H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49)(H,50,51);1H4/p-1
InChIKeyVKXDISQYMLBATM-UHFFFAOYSA-M
XLogP1.70
TPSA221.14 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.01
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane 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

4-[[4-[hydroxy(propan-2-yl)phosphinothioyl]oxybicyclo[2.2.2]octane-1-carbonyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 164802041
[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
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-methyl-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide
CID 156733351
[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-[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
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
4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 170093800
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
ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 154643236
[2-[[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]phosphonamidic acid
CID 166985656
N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide
CID 154643325

Frequently Asked Questions

What is the IUPAC name of [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane?
The IUPAC name of [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane (CID 161327016) is [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane.
What is the SMILES notation for [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane?
The canonical SMILES for [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane is C.C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC(OP(=O)([O-])C(C)C)CC1.
What is the InChIKey of [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane?
The InChIKey is VKXDISQYMLBATM-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H67N4O13P.CH4/c1-6-22-52-28-31-55-25-19-42-37(46)13-16-41(17-14-38(47)43-20-26-56-32-29-53-23-7-2,18-15-39(48)44-21-27-57-33-30-54-24-8-3)45-40(49)35-9-11-36(12-10-35)58-59(50,51)34(4)5;/h1-3,34-36H,9-33H2,4-5H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49)(H,50,51);1H4/p-1.
What are the key properties of [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane?
[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]cyclohexyl]oxy-propan-2-ylphosphinate;methane has a molecular weight of 870.01 g/mol, XLogP of 1.70, 35 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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]cyclohexyl]oxy-propan-2-ylphosphinate;methane is sourced from PubChem (CID 161327016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).