N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide

C52H102N4O13 — CID 170095237

IUPACN-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide
SMILESCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCC)(CCC(=O)NCCOCCOCCOCC(C)(C)C)NC(=O)CCCCCCCCCCC(C)(C)C
InChIInChI=1S/C52H102N4O13/c1-9-61-33-35-66-40-37-63-30-27-53-46(57)20-24-52(25-21-47(58)54-28-31-64-38-41-67-36-34-62-10-2,56-49(60)19-17-15-13-11-12-14-16-18-23-50(3,4)5)26-22-48(59)55-29-32-65-39-42-68-43-44-69-45-51(6,7)8/h9-45H2,1-8H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)
InChIKeyJEOLOYWXESYWNS-UHFFFAOYSA-N
MW991.40 g/mol
LogP6.71
Rot. Bonds50

About N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide

N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide (PubChem CID 170095237) has the molecular formula C52H102N4O13 and a molecular weight of 991.40 g/mol. Its IUPAC name is N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide
PubChem CID170095237
Molecular FormulaC52H102N4O13
Molecular Weight991.40 g/mol
Exact Mass990.74
IUPAC NameN-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide
SMILESCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCC)(CCC(=O)NCCOCCOCCOCC(C)(C)C)NC(=O)CCCCCCCCCCC(C)(C)C
InChIInChI=1S/C52H102N4O13/c1-9-61-33-35-66-40-37-63-30-27-53-46(57)20-24-52(25-21-47(58)54-28-31-64-38-41-67-36-34-62-10-2,56-49(60)19-17-15-13-11-12-14-16-18-23-50(3,4)5)26-22-48(59)55-29-32-65-39-42-68-43-44-69-45-51(6,7)8/h9-45H2,1-8H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)
InChIKeyJEOLOYWXESYWNS-UHFFFAOYSA-N
XLogP6.71
TPSA199.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.40
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide with MolForge

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Related Compounds

N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-7,7-dimethyloctanamide
CID 176614152
N-[2-[2-[2-[2-[3-(tert-butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,6-dimethylheptanamide
CID 90290747
CID 169190202
CID 169190202
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
CID 135193572
4,4-dimethyl-N-[2-[2-(4-oxononadecoxy)ethoxy]ethyl]pentanamide
CID 58070977
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 131982939
N-butyl-10,10-dimethylundecanamide
CID 19922141
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
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
CID 176877409
6-azido-N-[1,3-bis[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]hexanamide
CID 157098712

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
The IUPAC name of N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide (CID 170095237) is N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide.
What is the SMILES notation for N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
The canonical SMILES for N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide is CCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCC)(CCC(=O)NCCOCCOCCOCC(C)(C)C)NC(=O)CCCCCCCCCCC(C)(C)C.
What is the InChIKey of N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
The InChIKey is JEOLOYWXESYWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N4O13/c1-9-61-33-35-66-40-37-63-30-27-53-46(57)20-24-52(25-21-47(58)54-28-31-64-38-41-67-36-34-62-10-2,56-49(60)19-17-15-13-11-12-14-16-18-23-50(3,4)5)26-22-48(59)55-29-32-65-39-42-68-43-44-69-45-51(6,7)8/h9-45H2,1-8H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60).
What are the key properties of N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide has a molecular weight of 991.40 g/mol, XLogP of 6.71, 50 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide is sourced from PubChem (CID 170095237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).