[4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C35H60N4O7S — CID 140544949

IUPAC[4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCNC(=O)OC1CCC(S(=O)(=O)C2CCC(OC(=O)NC3CCC(CC4CCC(NC(=O)NC5CCCCC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C35H60N4O7S/c1-36-34(41)45-29-15-19-31(20-16-29)47(43,44)32-21-17-30(18-22-32)46-35(42)39-28-13-9-25(10-14-28)23-24-7-11-27(12-8-24)38-33(40)37-26-5-3-2-4-6-26/h24-32H,2-23H2,1H3,(H,36,41)(H,39,42)(H2,37,38,40)
InChIKeyYLRVMYWTXYAPFP-UHFFFAOYSA-N
MW680.95 g/mol
LogP6.25
Rot. Bonds9

About [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate

[4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 140544949) has the molecular formula C35H60N4O7S and a molecular weight of 680.95 g/mol. Its IUPAC name is [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID140544949
Molecular FormulaC35H60N4O7S
Molecular Weight680.95 g/mol
Exact Mass680.42
IUPAC Name[4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCNC(=O)OC1CCC(S(=O)(=O)C2CCC(OC(=O)NC3CCC(CC4CCC(NC(=O)NC5CCCCC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C35H60N4O7S/c1-36-34(41)45-29-15-19-31(20-16-29)47(43,44)32-21-17-30(18-22-32)46-35(42)39-28-13-9-25(10-14-28)23-24-7-11-27(12-8-24)38-33(40)37-26-5-3-2-4-6-26/h24-32H,2-23H2,1H3,(H,36,41)(H,39,42)(H2,37,38,40)
InChIKeyYLRVMYWTXYAPFP-UHFFFAOYSA-N
XLogP6.25
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.95
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate
CID 140544938
cyclohexyl N-cyclopentylcarbamate
CID 127539095
methyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 54392444
cyclododecyl N-cyclobutylcarbamate
CID 135210614
cyclopentyl N-methylcarbamate
CID 23548767
cyclohexyl N-[3-[[4-[[4-[[3-(cyclohexyloxycarbonylamino)cyclohexyl]carbamoylamino]cyclohexanecarbonyl]amino]cyclohexyl]carbamoylamino]cyclohexyl]carbamate
CID 140544932
1-cyclohexyl-3-[4-(hydroxymethyl)cyclohexyl]urea
CID 115270084
(4,4-dimethylcycloheptyl) N-cyclohexylcarbamate
CID 91190672
1-cyclobutyl-3-cyclohexylurea
CID 17217147
amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
1-hydroxypropan-2-yl N-[4-[[4-(1-hydroxypropan-2-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 139648367
methyl N-cyclohexadecylcarbamate
CID 131977131

Frequently Asked Questions

What is the IUPAC name of [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 140544949) is [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate is CNC(=O)OC1CCC(S(=O)(=O)C2CCC(OC(=O)NC3CCC(CC4CCC(NC(=O)NC5CCCCC5)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is YLRVMYWTXYAPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N4O7S/c1-36-34(41)45-29-15-19-31(20-16-29)47(43,44)32-21-17-30(18-22-32)46-35(42)39-28-13-9-25(10-14-28)23-24-7-11-27(12-8-24)38-33(40)37-26-5-3-2-4-6-26/h24-32H,2-23H2,1H3,(H,36,41)(H,39,42)(H2,37,38,40).
What are the key properties of [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
[4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 680.95 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 140544949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).