ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate

C22H33N3O5S2 — CID 54588575

IUPACethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(CNC(=O)OCCSSCCNC(=O)c2cccnc2)CCCCC1
InChIInChI=1S/C22H33N3O5S2/c1-2-29-19(26)15-22(8-4-3-5-9-22)17-25-21(28)30-12-14-32-31-13-11-24-20(27)18-7-6-10-23-16-18/h6-7,10,16H,2-5,8-9,11-15,17H2,1H3,(H,24,27)(H,25,28)
InChIKeyIUQLKKLOXLUJOV-UHFFFAOYSA-N
MW483.66 g/mol
LogP3.82
Rot. Bonds13

About ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate

ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate (PubChem CID 54588575) has the molecular formula C22H33N3O5S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate
PubChem CID54588575
Molecular FormulaC22H33N3O5S2
Molecular Weight483.66 g/mol
Exact Mass483.19
IUPAC Nameethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(CNC(=O)OCCSSCCNC(=O)c2cccnc2)CCCCC1
InChIInChI=1S/C22H33N3O5S2/c1-2-29-19(26)15-22(8-4-3-5-9-22)17-25-21(28)30-12-14-32-31-13-11-24-20(27)18-7-6-10-23-16-18/h6-7,10,16H,2-5,8-9,11-15,17H2,1H3,(H,24,27)(H,25,28)
InChIKeyIUQLKKLOXLUJOV-UHFFFAOYSA-N
XLogP3.82
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate
CID 11558535
N-[[1-(chloromethyl)cyclopentyl]methyl]pyridine-3-carboxamide
CID 115364055
N-[2-[[1-(methoxymethyl)cyclopropyl]methylcarbamoylamino]ethyl]pyridine-3-carboxamide
CID 122556136
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 39580083
methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate
CID 58492937
2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate
CID 173476253
prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate
CID 108570449
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
N-octadecylpyridine-3-carboxamide
CID 3547337
N-[2-[[2-(4-ethoxyphenoxy)acetyl]amino]ethyl]pyridine-3-carboxamide
CID 39577143
(pyridine-3-carbonylamino)methyl butanoate
CID 138705851
2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate (CID 54588575) is ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate is CCOC(=O)CC1(CNC(=O)OCCSSCCNC(=O)c2cccnc2)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate?
The InChIKey is IUQLKKLOXLUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S2/c1-2-29-19(26)15-22(8-4-3-5-9-22)17-25-21(28)30-12-14-32-31-13-11-24-20(27)18-7-6-10-23-16-18/h6-7,10,16H,2-5,8-9,11-15,17H2,1H3,(H,24,27)(H,25,28).
What are the key properties of ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate?
ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate has a molecular weight of 483.66 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 54588575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).