3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate

C40H60N4O6 — CID 158775036

IUPAC3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
SMILESCN(CCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCCN(C)C(=O)NCCc2ccccc2)C1)C(=O)CCCc1ccccc1
InChIInChI=1S/C40H60N4O6/c1-39(2)28-34(27-36(46)49-25-13-23-43(4)35(45)20-12-19-32-15-8-6-9-16-32)29-40(3,30-39)31-42-38(48)50-26-14-24-44(5)37(47)41-22-21-33-17-10-7-11-18-33/h6-11,15-18,34H,12-14,19-31H2,1-5H3,(H,41,47)(H,42,48)
InChIKeyZJOCSGMPROCGQJ-UHFFFAOYSA-N
MW692.94 g/mol
LogP6.62
Rot. Bonds19

About 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate

3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate (PubChem CID 158775036) has the molecular formula C40H60N4O6 and a molecular weight of 692.94 g/mol. Its IUPAC name is 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Name3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
PubChem CID158775036
Molecular FormulaC40H60N4O6
Molecular Weight692.94 g/mol
Exact Mass692.45
IUPAC Name3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
SMILESCN(CCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCCN(C)C(=O)NCCc2ccccc2)C1)C(=O)CCCc1ccccc1
InChIInChI=1S/C40H60N4O6/c1-39(2)28-34(27-36(46)49-25-13-23-43(4)35(45)20-12-19-32-15-8-6-9-16-32)29-40(3,30-39)31-42-38(48)50-26-14-24-44(5)37(47)41-22-21-33-17-10-7-11-18-33/h6-11,15-18,34H,12-14,19-31H2,1-5H3,(H,41,47)(H,42,48)
InChIKeyZJOCSGMPROCGQJ-UHFFFAOYSA-N
XLogP6.62
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 56.62
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

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
ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 159485794
4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123451192
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
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
[5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid
CID 158993600
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
3-[2-[4-(dimethylsulfamoyl)phenyl]ethyl]-1-methyl-1-(3-phenylpropyl)urea
CID 142727616
N-(2-chloroethyl)-N-methyl-4-phenylbutanamide
CID 63391707
N-(3-hydroxybutyl)-N-methyl-4-phenylbutanamide
CID 111695751

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate?
The IUPAC name of 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate (CID 158775036) is 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate is CN(CCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCCN(C)C(=O)NCCc2ccccc2)C1)C(=O)CCCc1ccccc1.
What is the InChIKey of 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate?
The InChIKey is ZJOCSGMPROCGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N4O6/c1-39(2)28-34(27-36(46)49-25-13-23-43(4)35(45)20-12-19-32-15-8-6-9-16-32)29-40(3,30-39)31-42-38(48)50-26-14-24-44(5)37(47)41-22-21-33-17-10-7-11-18-33/h6-11,15-18,34H,12-14,19-31H2,1-5H3,(H,41,47)(H,42,48).
What are the key properties of 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate?
3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate has a molecular weight of 692.94 g/mol, XLogP of 6.62, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 158775036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).