[(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate

C22H40N2O4 — CID 124922659

IUPAC[(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate
SMILESC[C@@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H40N2O4/c1-17-11-5-7-13-19(17)27-21(25)23-15-9-3-4-10-16-24-22(26)28-20-14-8-6-12-18(20)2/h17-20H,3-16H2,1-2H3,(H,23,25)(H,24,26)/t17-,18+,19-,20-/m0/s1
InChIKeyGSDPJKQTOQPSIY-YRPNKDGESA-N
MW396.57 g/mol
LogP5.16
Rot. Bonds9

About [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate

[(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate (PubChem CID 124922659) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name[(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate
PubChem CID124922659
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name[(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate
SMILESC[C@@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H40N2O4/c1-17-11-5-7-13-19(17)27-21(25)23-15-9-3-4-10-16-24-22(26)28-20-14-8-6-12-18(20)2/h17-20H,3-16H2,1-2H3,(H,23,25)(H,24,26)/t17-,18+,19-,20-/m0/s1
InChIKeyGSDPJKQTOQPSIY-YRPNKDGESA-N
XLogP5.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate with MolForge

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Related Compounds

[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
(2-methylcyclohexyl) propanoate
CID 546179
5-[[2-(2-methylcyclohexyl)oxyacetyl]amino]pentanoic acid
CID 119235360
(2-methylcyclohexyl) carbamate
CID 45090963
cyclopropyl N-butylcarbamate
CID 165447718
[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 693906
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
(2-methylcyclohexyl) methylsulfanylformate
CID 162486245
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
CID 71264419
[(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 124919110
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate?
The IUPAC name of [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate (CID 124922659) is [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate?
The canonical SMILES for [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate is C[C@@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@H]1CCCC[C@@H]1C.
What is the InChIKey of [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate?
The InChIKey is GSDPJKQTOQPSIY-YRPNKDGESA-N. The full InChI is InChI=1S/C22H40N2O4/c1-17-11-5-7-13-19(17)27-21(25)23-15-9-3-4-10-16-24-22(26)28-20-14-8-6-12-18(20)2/h17-20H,3-16H2,1-2H3,(H,23,25)(H,24,26)/t17-,18+,19-,20-/m0/s1.
What are the key properties of [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate?
[(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate has a molecular weight of 396.57 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 124922659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).