[2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate

C54H93NO12 — CID 168884681

IUPAC[2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate
SMILESCC(CC1CCCCC1)C(=O)OCC(COC(=O)C(C)CC1CCCCC1)OC(=O)CCCNCCCC(O)OC(COC(=O)C(C)CC1CCCCC1)COC(=O)C(C)CC1CCCCC1
InChIInChI=1S/C54H93NO12/c1-39(31-43-19-9-5-10-20-43)51(58)62-35-47(36-63-52(59)40(2)32-44-21-11-6-12-22-44)66-49(56)27-17-29-55-30-18-28-50(57)67-48(37-64-53(60)41(3)33-45-23-13-7-14-24-45)38-65-54(61)42(4)34-46-25-15-8-16-26-46/h39-49,55-56H,5-38H2,1-4H3
InChIKeyCTWHCJDOBQVQEW-UHFFFAOYSA-N
MW948.33 g/mol
LogP10.35
Rot. Bonds31

About [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate

[2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate (PubChem CID 168884681) has the molecular formula C54H93NO12 and a molecular weight of 948.33 g/mol. Its IUPAC name is [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate
PubChem CID168884681
Molecular FormulaC54H93NO12
Molecular Weight948.33 g/mol
Exact Mass947.67
IUPAC Name[2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate
SMILESCC(CC1CCCCC1)C(=O)OCC(COC(=O)C(C)CC1CCCCC1)OC(=O)CCCNCCCC(O)OC(COC(=O)C(C)CC1CCCCC1)COC(=O)C(C)CC1CCCCC1
InChIInChI=1S/C54H93NO12/c1-39(31-43-19-9-5-10-20-43)51(58)62-35-47(36-63-52(59)40(2)32-44-21-11-6-12-22-44)66-49(56)27-17-29-55-30-18-28-50(57)67-48(37-64-53(60)41(3)33-45-23-13-7-14-24-45)38-65-54(61)42(4)34-46-25-15-8-16-26-46/h39-49,55-56H,5-38H2,1-4H3
InChIKeyCTWHCJDOBQVQEW-UHFFFAOYSA-N
XLogP10.35
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.33
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate with MolForge

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Related Compounds

[3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate
CID 168884963
[3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate
CID 168884685
1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
methyl 4-(3-cyclopentylpropylamino)butanoate
CID 106004262
N-(cyclohexylmethyl)-4-methylpentan-1-amine
CID 60743779
2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate
CID 90367811
1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate
CID 91707052
ethyl 3-[(3-cyclopentyl-2-hydroxypropyl)amino]propanoate
CID 103157624
3-cyclohexyl-2-[(1-hydroxy-2,3-dimethylpentyl)amino]propanamide
CID 91328621
4-chloro-N-(cyclohexylmethyl)pentan-1-amine
CID 106122000
cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride
CID 163799421
1-cycloheptylethyl undecanoate
CID 173328758

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate?
The IUPAC name of [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate (CID 168884681) is [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate.
What is the SMILES notation for [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate?
The canonical SMILES for [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate is CC(CC1CCCCC1)C(=O)OCC(COC(=O)C(C)CC1CCCCC1)OC(=O)CCCNCCCC(O)OC(COC(=O)C(C)CC1CCCCC1)COC(=O)C(C)CC1CCCCC1.
What is the InChIKey of [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate?
The InChIKey is CTWHCJDOBQVQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H93NO12/c1-39(31-43-19-9-5-10-20-43)51(58)62-35-47(36-63-52(59)40(2)32-44-21-11-6-12-22-44)66-49(56)27-17-29-55-30-18-28-50(57)67-48(37-64-53(60)41(3)33-45-23-13-7-14-24-45)38-65-54(61)42(4)34-46-25-15-8-16-26-46/h39-49,55-56H,5-38H2,1-4H3.
What are the key properties of [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate?
[2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate has a molecular weight of 948.33 g/mol, XLogP of 10.35, 31 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate is sourced from PubChem (CID 168884681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).