ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C22H32N2O5S2 — CID 91411249

IUPACethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(C[C@H]1COO)SCCS2
InChIInChI=1S/C22H32N2O5S2/c1-3-28-21(26)19(10-9-17-7-5-4-6-8-17)23-16(2)20(25)24-15-22(30-11-12-31-22)13-18(24)14-29-27/h4-8,16,18-19,23,27H,3,9-15H2,1-2H3/t16?,18-,19?/m0/s1
InChIKeyNUKGPPWSPQVCJW-AVAKVYKDSA-N
MW468.64 g/mol
LogP2.80
Rot. Bonds10

About ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 91411249) has the molecular formula C22H32N2O5S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
PubChem CID91411249
Molecular FormulaC22H32N2O5S2
Molecular Weight468.64 g/mol
Exact Mass468.18
IUPAC Nameethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(C[C@H]1COO)SCCS2
InChIInChI=1S/C22H32N2O5S2/c1-3-28-21(26)19(10-9-17-7-5-4-6-8-17)23-16(2)20(25)24-15-22(30-11-12-31-22)13-18(24)14-29-27/h4-8,16,18-19,23,27H,3,9-15H2,1-2H3/t16?,18-,19?/m0/s1
InChIKeyNUKGPPWSPQVCJW-AVAKVYKDSA-N
XLogP2.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate with MolForge

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Related Compounds

(2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid
CID 67826277
(8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67852639
ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 173256308
(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852463
(9S)-8-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-8-azaspiro[4.5]decane-9-carboxylic acid
CID 18655018
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
CID 158231708
ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride
CID 173133305
ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate
CID 70458674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 91411249) is ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(C[C@H]1COO)SCCS2.
What is the InChIKey of ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is NUKGPPWSPQVCJW-AVAKVYKDSA-N. The full InChI is InChI=1S/C22H32N2O5S2/c1-3-28-21(26)19(10-9-17-7-5-4-6-8-17)23-16(2)20(25)24-15-22(30-11-12-31-22)13-18(24)14-29-27/h4-8,16,18-19,23,27H,3,9-15H2,1-2H3/t16?,18-,19?/m0/s1.
What are the key properties of ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 468.64 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(8S)-8-(hydroperoxymethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 91411249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).