2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

C31H58N2O6S — CID 170107609

IUPAC2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCC(COC)(COCCCSC)COC(=O)NC1CCC(CC2CCC(NC(=O)OC(C)(C)CC)CC2)CC1
InChIInChI=1S/C31H58N2O6S/c1-7-30(3,4)39-29(35)33-27-16-12-25(13-17-27)20-24-10-14-26(15-11-24)32-28(34)38-23-31(8-2,21-36-5)22-37-18-9-19-40-6/h24-27H,7-23H2,1-6H3,(H,32,34)(H,33,35)
InChIKeyRGOSTPHYUQCWAM-UHFFFAOYSA-N
MW586.88 g/mol
LogP6.95
Rot. Bonds17

About 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 170107609) has the molecular formula C31H58N2O6S and a molecular weight of 586.88 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID170107609
Molecular FormulaC31H58N2O6S
Molecular Weight586.88 g/mol
Exact Mass586.40
IUPAC Name2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCC(COC)(COCCCSC)COC(=O)NC1CCC(CC2CCC(NC(=O)OC(C)(C)CC)CC2)CC1
InChIInChI=1S/C31H58N2O6S/c1-7-30(3,4)39-29(35)33-27-16-12-25(13-17-27)20-24-10-14-26(15-11-24)32-28(34)38-23-31(8-2,21-36-5)22-37-18-9-19-40-6/h24-27H,7-23H2,1-6H3,(H,32,34)(H,33,35)
InChIKeyRGOSTPHYUQCWAM-UHFFFAOYSA-N
XLogP6.95
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.88
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
2-methylbutan-2-yl N-piperidin-4-ylcarbamate
CID 67158317
amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
tert-butyl N-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxymethyl]cyclohexyl]carbamate
CID 170442416
4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid
CID 59918345
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate
CID 160778406
2-amino-3-methoxy-N-[4-(2-methylbutan-2-yl)cyclohexyl]propanamide;hydrochloride
CID 120983922
(1-methoxy-2-methylpropan-2-yl) N-[3-(cyclopropylmethoxy)propyl]carbamate
CID 145468191
4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate
CID 159322941
ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate
CID 91098128
methyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 54392444
ethyl N-(4-butylcyclohexyl)carbamate
CID 145473547

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (CID 170107609) is 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is CCC(COC)(COCCCSC)COC(=O)NC1CCC(CC2CCC(NC(=O)OC(C)(C)CC)CC2)CC1.
What is the InChIKey of 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is RGOSTPHYUQCWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N2O6S/c1-7-30(3,4)39-29(35)33-27-16-12-25(13-17-27)20-24-10-14-26(15-11-24)32-28(34)38-23-31(8-2,21-36-5)22-37-18-9-19-40-6/h24-27H,7-23H2,1-6H3,(H,32,34)(H,33,35).
What are the key properties of 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 586.88 g/mol, XLogP of 6.95, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl N-[4-[[4-[[2-(methoxymethyl)-2-(3-methylsulfanylpropoxymethyl)butoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 170107609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).