4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate

C42H72N2O8 — CID 159322941

IUPAC4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate
SMILESCOCCCCOC(=O)CC1CCC(CC2CCC(CC(=O)OCCCCOC(=O)NC3CCC(CC4CCC(NC(C)=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C42H72N2O8/c1-31(45)43-38-19-15-34(16-20-38)28-35-17-21-39(22-18-35)44-42(48)52-26-6-5-25-51-41(47)30-37-13-9-33(10-14-37)27-32-7-11-36(12-8-32)29-40(46)50-24-4-3-23-49-2/h32-39H,3-30H2,1-2H3,(H,43,45)(H,44,48)
InChIKeyFALTVSKZUSGRHN-UHFFFAOYSA-N
MW733.04 g/mol
LogP8.43
Rot. Bonds20

About 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate

4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate (PubChem CID 159322941) has the molecular formula C42H72N2O8 and a molecular weight of 733.04 g/mol. Its IUPAC name is 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Name4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate
PubChem CID159322941
Molecular FormulaC42H72N2O8
Molecular Weight733.04 g/mol
Exact Mass732.53
IUPAC Name4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate
SMILESCOCCCCOC(=O)CC1CCC(CC2CCC(CC(=O)OCCCCOC(=O)NC3CCC(CC4CCC(NC(C)=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C42H72N2O8/c1-31(45)43-38-19-15-34(16-20-38)28-35-17-21-39(22-18-35)44-42(48)52-26-6-5-25-51-41(47)30-37-13-9-33(10-14-37)27-32-7-11-36(12-8-32)29-40(46)50-24-4-3-23-49-2/h32-39H,3-30H2,1-2H3,(H,43,45)(H,44,48)
InChIKeyFALTVSKZUSGRHN-UHFFFAOYSA-N
XLogP8.43
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.04
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate
CID 158145572
amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
CID 129070830
ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate
CID 91098128
4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid
CID 154976396
2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate
CID 157153095
N-[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]-4-ethoxybutanamide
CID 23405567
methyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 54392444
N-[4-(ethylaminomethyl)cyclohexyl]acetamide
CID 118947012
4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate
CID 20872991
4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate
CID 140517688

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate?
The IUPAC name of 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate (CID 159322941) is 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate.
What is the SMILES notation for 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate?
The canonical SMILES for 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate is COCCCCOC(=O)CC1CCC(CC2CCC(CC(=O)OCCCCOC(=O)NC3CCC(CC4CCC(NC(C)=O)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate?
The InChIKey is FALTVSKZUSGRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O8/c1-31(45)43-38-19-15-34(16-20-38)28-35-17-21-39(22-18-35)44-42(48)52-26-6-5-25-51-41(47)30-37-13-9-33(10-14-37)27-32-7-11-36(12-8-32)29-40(46)50-24-4-3-23-49-2/h32-39H,3-30H2,1-2H3,(H,43,45)(H,44,48).
What are the key properties of 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate?
4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate has a molecular weight of 733.04 g/mol, XLogP of 8.43, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate is sourced from PubChem (CID 159322941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).