N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide

C39H71N3O12 — CID 163480364

IUPACN-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide
SMILESCCCCC(=O)N(CCN)CCNC(=O)CCC(=O)CC(COCCCOCCC(C)=O)(COCCCOCCC(C)=O)COCCCOCCC(C)=O
InChIInChI=1S/C39H71N3O12/c1-5-6-10-38(48)42(18-16-40)19-17-41-37(47)12-11-36(46)29-39(30-52-23-7-20-49-26-13-33(2)43,31-53-24-8-21-50-27-14-34(3)44)32-54-25-9-22-51-28-15-35(4)45/h5-32,40H2,1-4H3,(H,41,47)
InChIKeyARHPFQDQBNQGDY-UHFFFAOYSA-N
MW774.01 g/mol
LogP3.01
Rot. Bonds40

About N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide

N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide (PubChem CID 163480364) has the molecular formula C39H71N3O12 and a molecular weight of 774.01 g/mol. Its IUPAC name is N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide.

Molecular Properties

Compound NameN-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide
PubChem CID163480364
Molecular FormulaC39H71N3O12
Molecular Weight774.01 g/mol
Exact Mass773.50
IUPAC NameN-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide
SMILESCCCCC(=O)N(CCN)CCNC(=O)CCC(=O)CC(COCCCOCCC(C)=O)(COCCCOCCC(C)=O)COCCCOCCC(C)=O
InChIInChI=1S/C39H71N3O12/c1-5-6-10-38(48)42(18-16-40)19-17-41-37(47)12-11-36(46)29-39(30-52-23-7-20-49-26-13-33(2)43,31-53-24-8-21-50-27-14-34(3)44)32-54-25-9-22-51-28-15-35(4)45/h5-32,40H2,1-4H3,(H,41,47)
InChIKeyARHPFQDQBNQGDY-UHFFFAOYSA-N
XLogP3.01
TPSA199.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.01
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide
CID 13255836
N-[2-[2-aminoethyl(decanoyl)amino]ethyl]hexadecanamide
CID 102064097
N-[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-4-oxobutyl]dodecanamide
CID 122631868
N-[2-[4-hydroxybutanoyl-[2-(7-propan-2-yloxyhept-1-en-2-ylamino)ethyl]amino]ethyl]-7-[3-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-6,6-bis[3-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-4-oxoheptanamide
CID 165038057
N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
CID 21492333
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
N-(3-aminopropyl)-3-[2-methyl-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]propanamide
CID 146262899
N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide
CID 176573211
12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
CID 122631866
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501
5-oxo-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 129222312
N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide
CID 158419828

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide?
The IUPAC name of N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide (CID 163480364) is N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide.
What is the SMILES notation for N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide?
The canonical SMILES for N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide is CCCCC(=O)N(CCN)CCNC(=O)CCC(=O)CC(COCCCOCCC(C)=O)(COCCCOCCC(C)=O)COCCCOCCC(C)=O.
What is the InChIKey of N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide?
The InChIKey is ARHPFQDQBNQGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N3O12/c1-5-6-10-38(48)42(18-16-40)19-17-41-37(47)12-11-36(46)29-39(30-52-23-7-20-49-26-13-33(2)43,31-53-24-8-21-50-27-14-34(3)44)32-54-25-9-22-51-28-15-35(4)45/h5-32,40H2,1-4H3,(H,41,47).
What are the key properties of N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide?
N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide has a molecular weight of 774.01 g/mol, XLogP of 3.01, 40 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-aminoethyl(pentanoyl)amino]ethyl]-4-oxo-7-[3-(3-oxobutoxy)propoxy]-6,6-bis[3-(3-oxobutoxy)propoxymethyl]heptanamide is sourced from PubChem (CID 163480364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).