3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate

C36H54N4O6 — CID 162234835

IUPAC3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
SMILESC=C/C=C\C=C\CC(=O)N(C)CCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCCN(C)C(=O)Nc2ccccc2)C1
InChIInChI=1S/C36H54N4O6/c1-7-8-9-10-14-19-31(41)39(5)20-15-22-45-32(42)24-29-25-35(2,3)27-36(4,26-29)28-37-34(44)46-23-16-21-40(6)33(43)38-30-17-12-11-13-18-30/h7-14,17-18,29H,1,15-16,19-28H2,2-6H3,(H,37,44)(H,38,43)/b9-8-,14-10+
InChIKeyYJXLQDLRCCCMHT-MYSCJDEHSA-N
MW638.85 g/mol
LogP6.57
Rot. Bonds17

About 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate

3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate (PubChem CID 162234835) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Name3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
PubChem CID162234835
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
SMILESC=C/C=C\C=C\CC(=O)N(C)CCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCCN(C)C(=O)Nc2ccccc2)C1
InChIInChI=1S/C36H54N4O6/c1-7-8-9-10-14-19-31(41)39(5)20-15-22-45-32(42)24-29-25-35(2,3)27-36(4,26-29)28-37-34(44)46-23-16-21-40(6)33(43)38-30-17-12-11-13-18-30/h7-14,17-18,29H,1,15-16,19-28H2,2-6H3,(H,37,44)(H,38,43)/b9-8-,14-10+
InChIKeyYJXLQDLRCCCMHT-MYSCJDEHSA-N
XLogP6.57
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
CID 158775036
ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 159485794
3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate
CID 157145807
2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate
CID 158950894
4-[2-[3,3,5-trimethyl-5-[[4-(2-methylprop-2-enoyloxy)butoxycarbonylamino]methyl]cyclohexyl]acetyl]oxybutyl 2-methylprop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl 2-methylprop-2-enoate;4-[2-[3,3,5-trimethyl-5-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutyl prop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl prop-2-enoate
CID 160658782
2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate
CID 158312663
(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 162050760
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
[4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate
CID 147175353
1-(3-bromopropyl)-1-methyl-3-phenylurea
CID 106441527
4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123451192
2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 146517824

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate?
The IUPAC name of 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate (CID 162234835) is 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate is C=C/C=C\C=C\CC(=O)N(C)CCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCCN(C)C(=O)Nc2ccccc2)C1.
What is the InChIKey of 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate?
The InChIKey is YJXLQDLRCCCMHT-MYSCJDEHSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-7-8-9-10-14-19-31(41)39(5)20-15-22-45-32(42)24-29-25-35(2,3)27-36(4,26-29)28-37-34(44)46-23-16-21-40(6)33(43)38-30-17-12-11-13-18-30/h7-14,17-18,29H,1,15-16,19-28H2,2-6H3,(H,37,44)(H,38,43)/b9-8-,14-10+.
What are the key properties of 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate?
3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate has a molecular weight of 638.85 g/mol, XLogP of 6.57, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 162234835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).