(4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate

C21H38N2O6S — CID 142542081

IUPAC(4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate
SMILESCC(=O)CCC(=O)NCCOCCOCCNC(=O)OC1CCC(SC(C)C)CC1
InChIInChI=1S/C21H38N2O6S/c1-16(2)30-19-7-5-18(6-8-19)29-21(26)23-11-13-28-15-14-27-12-10-22-20(25)9-4-17(3)24/h16,18-19H,4-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyIAYZJSLUFKJPFG-UHFFFAOYSA-N
MW446.61 g/mol
LogP2.68
Rot. Bonds15

About (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate

(4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 142542081) has the molecular formula C21H38N2O6S and a molecular weight of 446.61 g/mol. Its IUPAC name is (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name(4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate
PubChem CID142542081
Molecular FormulaC21H38N2O6S
Molecular Weight446.61 g/mol
Exact Mass446.25
IUPAC Name(4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate
SMILESCC(=O)CCC(=O)NCCOCCOCCNC(=O)OC1CCC(SC(C)C)CC1
InChIInChI=1S/C21H38N2O6S/c1-16(2)30-19-7-5-18(6-8-19)29-21(26)23-11-13-28-15-14-27-12-10-22-20(25)9-4-17(3)24/h16,18-19H,4-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyIAYZJSLUFKJPFG-UHFFFAOYSA-N
XLogP2.68
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;molecular hydrogen;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142541980
methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142542023
molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate
CID 142541779
ethane;methane;2-[2-[2-[2-[2-(2-methylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methoxypropanoate;molecular hydrogen;2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl N-(4-propan-2-ylsulfanylcyclohexyl)carbamate
CID 142542052
methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 142542110
2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl N-(4-propan-2-ylsulfanylcyclohexyl)carbamate
CID 142541949
(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142542065
ethane;4-oxo-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]pentanamide
CID 145408337
2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl N-(4-ethylsulfanylcyclohexyl)carbamate
CID 142541904
2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate
CID 142541976
2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
CID 142542016
2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
CID 142541755

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate (CID 142542081) is (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate is CC(=O)CCC(=O)NCCOCCOCCNC(=O)OC1CCC(SC(C)C)CC1.
What is the InChIKey of (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is IAYZJSLUFKJPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O6S/c1-16(2)30-19-7-5-18(6-8-19)29-21(26)23-11-13-28-15-14-27-12-10-22-20(25)9-4-17(3)24/h16,18-19H,4-15H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate?
(4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 446.61 g/mol, XLogP of 2.68, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 142542081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).