3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate

C28H43NO6 — CID 157145807

IUPAC3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate
SMILESCC(C)OC(=O)NCC1(C)CC(CC(=O)OCCCOC(=O)CCc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C28H43NO6/c1-21(2)35-26(32)29-20-28(5)18-23(17-27(3,4)19-28)16-25(31)34-15-9-14-33-24(30)13-12-22-10-7-6-8-11-22/h6-8,10-11,21,23H,9,12-20H2,1-5H3,(H,29,32)
InChIKeyMZOQJMWKEBVQCW-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.45
Rot. Bonds12

About 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate

3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate (PubChem CID 157145807) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate.

Molecular Properties

Compound Name3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate
PubChem CID157145807
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate
SMILESCC(C)OC(=O)NCC1(C)CC(CC(=O)OCCCOC(=O)CCc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C28H43NO6/c1-21(2)35-26(32)29-20-28(5)18-23(17-27(3,4)19-28)16-25(31)34-15-9-14-33-24(30)13-12-22-10-7-6-8-11-22/h6-8,10-11,21,23H,9,12-20H2,1-5H3,(H,29,32)
InChIKeyMZOQJMWKEBVQCW-UHFFFAOYSA-N
XLogP5.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate with MolForge

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Related Compounds

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
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
2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate
CID 158312663
2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 149287117
(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 162050760
4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123451192
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
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
8-methylnonyl 3-phenylpropanoate
CID 129279386
3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
CID 159969461
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate?
The IUPAC name of 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate (CID 157145807) is 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate.
What is the SMILES notation for 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate?
The canonical SMILES for 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate is CC(C)OC(=O)NCC1(C)CC(CC(=O)OCCCOC(=O)CCc2ccccc2)CC(C)(C)C1.
What is the InChIKey of 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate?
The InChIKey is MZOQJMWKEBVQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO6/c1-21(2)35-26(32)29-20-28(5)18-23(17-27(3,4)19-28)16-25(31)34-15-9-14-33-24(30)13-12-22-10-7-6-8-11-22/h6-8,10-11,21,23H,9,12-20H2,1-5H3,(H,29,32).
What are the key properties of 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate?
3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate has a molecular weight of 489.65 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate is sourced from PubChem (CID 157145807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).