N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide

C42H82N4O4 — CID 58422822

IUPACN-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCC=O)CCNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H82N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-40(48)43-33-36-46(38-35-45-42(50)32-29-39-47)37-34-44-41(49)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,43,48)(H,44,49)(H,45,50)
InChIKeyWERDBIXZSGLGJH-UHFFFAOYSA-N
MW707.14 g/mol
LogP9.58
Rot. Bonds40

About N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide

N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide (PubChem CID 58422822) has the molecular formula C42H82N4O4 and a molecular weight of 707.14 g/mol. Its IUPAC name is N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide.

Molecular Properties

Compound NameN-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide
PubChem CID58422822
Molecular FormulaC42H82N4O4
Molecular Weight707.14 g/mol
Exact Mass706.63
IUPAC NameN-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCC=O)CCNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H82N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-40(48)43-33-36-46(38-35-45-42(50)32-29-39-47)37-34-44-41(49)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,43,48)(H,44,49)(H,45,50)
InChIKeyWERDBIXZSGLGJH-UHFFFAOYSA-N
XLogP9.58
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.14
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(heptanoylamino)ethyl-[2-(propanoylamino)ethyl]amino]ethyl]heptanamide
CID 90956908
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
N-[2-(dipropylamino)ethyl]hexadecanamide
CID 19068804
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
N-(3-oxopropyl)octanamide
CID 163482929
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[2-[2-aminoethyl-[2-(hexanoylamino)ethyl]amino]ethyl]hexanamide
CID 53387315
14-oxo-N-pentadecyltetradecanamide
CID 90756507
N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141
6-oxo-N-pentylhexanamide
CID 90124095
N-[3-(diethylamino)propyl]-4-oxobutanamide
CID 87316109

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide?
The IUPAC name of N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide (CID 58422822) is N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide.
What is the SMILES notation for N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide?
The canonical SMILES for N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCC=O)CCNC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide?
The InChIKey is WERDBIXZSGLGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-40(48)43-33-36-46(38-35-45-42(50)32-29-39-47)37-34-44-41(49)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,43,48)(H,44,49)(H,45,50).
What are the key properties of N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide?
N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide has a molecular weight of 707.14 g/mol, XLogP of 9.58, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide is sourced from PubChem (CID 58422822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).