N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide

C56H112N6O4 — CID 170530512

IUPACN-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(CCN(C)C)C(C(=O)NCCCCCCNC(=O)C(C(C)C)N(CCN(C)C)C(=O)CCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C56H112N6O4/c1-11-13-15-17-19-21-23-25-27-29-31-33-37-41-51(63)61(47-45-59(7)8)53(49(3)4)55(65)57-43-39-35-36-40-44-58-56(66)54(50(5)6)62(48-46-60(9)10)52(64)42-38-34-32-30-28-26-24-22-20-18-16-14-12-2/h49-50,53-54H,11-48H2,1-10H3,(H,57,65)(H,58,66)
InChIKeyYWLTWVNOZXRRIU-UHFFFAOYSA-N
MW933.55 g/mol
LogP12.57
Rot. Bonds47

About N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide

N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide (PubChem CID 170530512) has the molecular formula C56H112N6O4 and a molecular weight of 933.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
PubChem CID170530512
Molecular FormulaC56H112N6O4
Molecular Weight933.55 g/mol
Exact Mass932.87
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(CCN(C)C)C(C(=O)NCCCCCCNC(=O)C(C(C)C)N(CCN(C)C)C(=O)CCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C56H112N6O4/c1-11-13-15-17-19-21-23-25-27-29-31-33-37-41-51(63)61(47-45-59(7)8)53(49(3)4)55(65)57-43-39-35-36-40-44-58-56(66)54(50(5)6)62(48-46-60(9)10)52(64)42-38-34-32-30-28-26-24-22-20-18-16-14-12-2/h49-50,53-54H,11-48H2,1-10H3,(H,57,65)(H,58,66)
InChIKeyYWLTWVNOZXRRIU-UHFFFAOYSA-N
XLogP12.57
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.55
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-N-[1-[3-[2-[2-[2-[[2-[3-(dimethylamino)propyl-octadecanoylamino]-3-methylbutanoyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-3-methyl-1-oxobutan-2-yl]octadecanamide
CID 170530500
N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide
CID 170099115
(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 176754736
N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide
CID 176754806
(9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide
CID 176754805
(9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide
CID 170099165
(12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide
CID 175954674
2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-N-[2-[2-[[2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethyl]-3-methylbutanamide
CID 176754714
(Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide
CID 176754738
(9Z,12Z)-N-(2-aminoethyl)-N-[1-[2-[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 170100173
N-[3-methyl-1-[2-[2-[2-[[3-methyl-2-[3-morpholin-4-ylpropyl(tetradecanoyl)amino]butanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxobutan-2-yl]-N-(3-morpholin-4-ylpropyl)tetradecanamide
CID 167208150
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide (CID 170530512) is N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N(CCN(C)C)C(C(=O)NCCCCCCNC(=O)C(C(C)C)N(CCN(C)C)C(=O)CCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?
The InChIKey is YWLTWVNOZXRRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N6O4/c1-11-13-15-17-19-21-23-25-27-29-31-33-37-41-51(63)61(47-45-59(7)8)53(49(3)4)55(65)57-43-39-35-36-40-44-58-56(66)54(50(5)6)62(48-46-60(9)10)52(64)42-38-34-32-30-28-26-24-22-20-18-16-14-12-2/h49-50,53-54H,11-48H2,1-10H3,(H,57,65)(H,58,66).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?
N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide has a molecular weight of 933.55 g/mol, XLogP of 12.57, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide is sourced from PubChem (CID 170530512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).