tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid

C46H77N4O13P — CID 166985765

IUPACtert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1(CCC)CCC(C)(OP(=O)(O)C(C)(C)C)CC1
InChIInChI=1S/C46H77N4O13P/c1-9-16-45(22-20-44(8,21-23-45)63-64(55,56)43(5,6)7)42(54)50-46(17-13-39(51)47-24-30-60-36-33-57-27-10-2,18-14-40(52)48-25-31-61-37-34-58-28-11-3)19-15-41(53)49-26-32-62-38-35-59-29-12-4/h2-4H,9,13-38H2,1,5-8H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)(H,55,56)
InChIKeyDSRFFESYFQNUAD-UHFFFAOYSA-N
MW925.11 g/mol
LogP3.65
Rot. Bonds36

About tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid

tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid (PubChem CID 166985765) has the molecular formula C46H77N4O13P and a molecular weight of 925.11 g/mol. Its IUPAC name is tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid.

Molecular Properties

Compound Nametert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid
PubChem CID166985765
Molecular FormulaC46H77N4O13P
Molecular Weight925.11 g/mol
Exact Mass924.52
IUPAC Nametert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1(CCC)CCC(C)(OP(=O)(O)C(C)(C)C)CC1
InChIInChI=1S/C46H77N4O13P/c1-9-16-45(22-20-44(8,21-23-45)63-64(55,56)43(5,6)7)42(54)50-46(17-13-39(51)47-24-30-60-36-33-57-27-10-2,18-14-40(52)48-25-31-61-37-34-58-28-11-3)19-15-41(53)49-26-32-62-38-35-59-29-12-4/h2-4H,9,13-38H2,1,5-8H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)(H,55,56)
InChIKeyDSRFFESYFQNUAD-UHFFFAOYSA-N
XLogP3.65
TPSA218.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.11
LogP ≤ 53.65
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-[[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-[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-[[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
[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
[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
N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide
CID 154643325
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-[[4-[4-[hydroxy(sulfanyl)phosphinothioyl]oxyphenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 167145583
N-[1,3-bis[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[1-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 172639474

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid?
The IUPAC name of tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid (CID 166985765) is tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid.
What is the SMILES notation for tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid?
The canonical SMILES for tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1(CCC)CCC(C)(OP(=O)(O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid?
The InChIKey is DSRFFESYFQNUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H77N4O13P/c1-9-16-45(22-20-44(8,21-23-45)63-64(55,56)43(5,6)7)42(54)50-46(17-13-39(51)47-24-30-60-36-33-57-27-10-2,18-14-40(52)48-25-31-61-37-34-58-28-11-3)19-15-41(53)49-26-32-62-38-35-59-29-12-4/h2-4H,9,13-38H2,1,5-8H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)(H,55,56).
What are the key properties of tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid?
tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid has a molecular weight of 925.11 g/mol, XLogP of 3.65, 36 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[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]-1-methyl-4-propylcyclohexyl]oxyphosphinic acid is sourced from PubChem (CID 166985765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).