N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide

C63H121N5O4 — CID 176754730

IUPACN-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCC)C(C(=O)NCCN(C)CCNC(=O)C(C1CCCCC1)N(CCC)C(=O)CCCCCCCCCCCCCCCCC)C1CCCCC1
InChIInChI=1S/C63H121N5O4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-42-48-58(69)67(52-8-3)60(56-44-38-36-39-45-56)62(71)64-50-54-66(5)55-51-65-63(72)61(57-46-40-37-41-47-57)68(53-9-4)59(70)49-43-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h56-57,60-61H,6-55H2,1-5H3,(H,64,71)(H,65,72)
InChIKeyLHYNPZIPELSWTC-UHFFFAOYSA-N
MW1012.69 g/mol
LogP16.05
Rot. Bonds48

About N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide

N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide (PubChem CID 176754730) has the molecular formula C63H121N5O4 and a molecular weight of 1012.69 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide
PubChem CID176754730
Molecular FormulaC63H121N5O4
Molecular Weight1012.69 g/mol
Exact Mass1011.94
IUPAC NameN-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCC)C(C(=O)NCCN(C)CCNC(=O)C(C1CCCCC1)N(CCC)C(=O)CCCCCCCCCCCCCCCCC)C1CCCCC1
InChIInChI=1S/C63H121N5O4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-42-48-58(69)67(52-8-3)60(56-44-38-36-39-45-56)62(71)64-50-54-66(5)55-51-65-63(72)61(57-46-40-37-41-47-57)68(53-9-4)59(70)49-43-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h56-57,60-61H,6-55H2,1-5H3,(H,64,71)(H,65,72)
InChIKeyLHYNPZIPELSWTC-UHFFFAOYSA-N
XLogP16.05
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.69
LogP ≤ 516.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide with MolForge

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Related Compounds

N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide
CID 176754722
N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide
CID 170098795
N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide
CID 170098630
(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide
CID 176754710
(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
(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
N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide
CID 170274734
N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide
CID 169234873
(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-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
CID 170530512
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
N-butyl-2-cyclopentylpropanamide
CID 173178636

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide?
The IUPAC name of N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide (CID 176754730) is N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide?
The canonical SMILES for N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide is CCCCCCCCCCCCCCCCCC(=O)N(CCC)C(C(=O)NCCN(C)CCNC(=O)C(C1CCCCC1)N(CCC)C(=O)CCCCCCCCCCCCCCCCC)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide?
The InChIKey is LHYNPZIPELSWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H121N5O4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-42-48-58(69)67(52-8-3)60(56-44-38-36-39-45-56)62(71)64-50-54-66(5)55-51-65-63(72)61(57-46-40-37-41-47-57)68(53-9-4)59(70)49-43-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h56-57,60-61H,6-55H2,1-5H3,(H,64,71)(H,65,72).
What are the key properties of N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide?
N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide has a molecular weight of 1012.69 g/mol, XLogP of 16.05, 48 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide is sourced from PubChem (CID 176754730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).