cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate

C42H72N6O8S — CID 140544938

IUPACcyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate
SMILESCC1CCC(NC(=O)OC2CCCCC2)CC1NC(=O)NC1CCC(S(=O)(=O)C2CCC(NC(=O)NC3CCC(C)C(NC(=O)OC4CCCCC4)C3)CC2)CC1
InChIInChI=1S/C42H72N6O8S/c1-27-14-16-32(46-41(51)55-33-9-5-3-6-10-33)26-37(27)47-40(50)44-30-19-23-36(24-20-30)57(53,54)35-21-17-29(18-22-35)43-39(49)45-31-15-13-28(2)38(25-31)48-42(52)56-34-11-7-4-8-12-34/h27-38H,3-26H2,1-2H3,(H,46,51)(H,48,52)(H2,43,45,49)(H2,44,47,50)
InChIKeyBOIOILUCGHVAGS-UHFFFAOYSA-N
MW821.14 g/mol
LogP6.85
Rot. Bonds10

About cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate

cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate (PubChem CID 140544938) has the molecular formula C42H72N6O8S and a molecular weight of 821.14 g/mol. Its IUPAC name is cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate
PubChem CID140544938
Molecular FormulaC42H72N6O8S
Molecular Weight821.14 g/mol
Exact Mass820.51
IUPAC Namecyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate
SMILESCC1CCC(NC(=O)OC2CCCCC2)CC1NC(=O)NC1CCC(S(=O)(=O)C2CCC(NC(=O)NC3CCC(C)C(NC(=O)OC4CCCCC4)C3)CC2)CC1
InChIInChI=1S/C42H72N6O8S/c1-27-14-16-32(46-41(51)55-33-9-5-3-6-10-33)26-37(27)47-40(50)44-30-19-23-36(24-20-30)57(53,54)35-21-17-29(18-22-35)43-39(49)45-31-15-13-28(2)38(25-31)48-42(52)56-34-11-7-4-8-12-34/h27-38H,3-26H2,1-2H3,(H,46,51)(H,48,52)(H2,43,45,49)(H2,44,47,50)
InChIKeyBOIOILUCGHVAGS-UHFFFAOYSA-N
XLogP6.85
TPSA193.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.14
LogP ≤ 56.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate with MolForge

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Related Compounds

cyclohexyl N-[3-[[4-[4-[[5-(cyclohexyloxycarbonylamino)-2-methylcyclohexyl]carbamoylamino]-2-methoxycyclohexyl]-3-methoxycyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate
CID 140544948
[4-[4-(methylcarbamoyloxy)cyclohexyl]sulfonylcyclohexyl] N-[4-[[4-(cyclohexylcarbamoylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 140544949
cyclohexyl N-[3-[[4-[[4-[[3-(cyclohexyloxycarbonylamino)cyclohexyl]carbamoylamino]cyclohexanecarbonyl]amino]cyclohexyl]carbamoylamino]cyclohexyl]carbamate
CID 140544932
cyclohexyl N-cyclopentylcarbamate
CID 127539095
cyclododecyl N-cyclobutylcarbamate
CID 135210614
cyclohexyl N-(oxetan-3-yl)carbamate
CID 150702100
(4,4-dimethylcycloheptyl) N-cyclohexylcarbamate
CID 91190672
cyclopentyl N-(oxetan-3-yl)carbamate
CID 129131220
oxan-4-yl N-(4,4-dimethylcyclohexyl)carbamate
CID 126813583
methyl N-[4-[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]cyclohexyl]carbamate
CID 144980876
1-(2-methoxyphenyl)-3-[3-[(2-methoxyphenyl)carbamoylamino]-4-methylcyclohexyl]urea
CID 3446591
1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea
CID 166272189

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate?
The IUPAC name of cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate (CID 140544938) is cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate.
What is the SMILES notation for cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate?
The canonical SMILES for cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate is CC1CCC(NC(=O)OC2CCCCC2)CC1NC(=O)NC1CCC(S(=O)(=O)C2CCC(NC(=O)NC3CCC(C)C(NC(=O)OC4CCCCC4)C3)CC2)CC1.
What is the InChIKey of cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate?
The InChIKey is BOIOILUCGHVAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N6O8S/c1-27-14-16-32(46-41(51)55-33-9-5-3-6-10-33)26-37(27)47-40(50)44-30-19-23-36(24-20-30)57(53,54)35-21-17-29(18-22-35)43-39(49)45-31-15-13-28(2)38(25-31)48-42(52)56-34-11-7-4-8-12-34/h27-38H,3-26H2,1-2H3,(H,46,51)(H,48,52)(H2,43,45,49)(H2,44,47,50).
What are the key properties of cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate?
cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate has a molecular weight of 821.14 g/mol, XLogP of 6.85, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[3-[[4-[4-[[3-(cyclohexyloxycarbonylamino)-4-methylcyclohexyl]carbamoylamino]cyclohexyl]sulfonylcyclohexyl]carbamoylamino]-4-methylcyclohexyl]carbamate is sourced from PubChem (CID 140544938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).