(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid

C21H34N2O5S2 — CID 11568786

IUPAC(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2)C1CCCCC1
InChIInChI=1S/C21H34N2O5S2/c1-14(2)12-28-20(27)22-17(15-7-4-3-5-8-15)18(24)23-13-21(11-16(23)19(25)26)29-9-6-10-30-21/h14-17H,3-13H2,1-2H3,(H,22,27)(H,25,26)/t16-,17-/m0/s1
InChIKeyPBHQTDJSGXDSGQ-IRXDYDNUSA-N
MW458.65 g/mol
LogP3.57
Rot. Bonds6

About (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 11568786) has the molecular formula C21H34N2O5S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID11568786
Molecular FormulaC21H34N2O5S2
Molecular Weight458.65 g/mol
Exact Mass458.19
IUPAC Name(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2)C1CCCCC1
InChIInChI=1S/C21H34N2O5S2/c1-14(2)12-28-20(27)22-17(15-7-4-3-5-8-15)18(24)23-13-21(11-16(23)19(25)26)29-9-6-10-30-21/h14-17H,3-13H2,1-2H3,(H,22,27)(H,25,26)/t16-,17-/m0/s1
InChIKeyPBHQTDJSGXDSGQ-IRXDYDNUSA-N
XLogP3.57
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 11501269
tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58605742
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
CID 59917331
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(8S)-8-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 11535122
methyl (3S)-2-(2-amino-2-cyclohexylacetyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
CID 59042299
2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
CID 159025754
(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13373614
7-[(2S)-2-aminopropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 57222065
(3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 59917353
1-[2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 22665766
2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
CID 91741037
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 58699798

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid (CID 11568786) is (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid is CC(C)COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2)C1CCCCC1.
What is the InChIKey of (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is PBHQTDJSGXDSGQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H34N2O5S2/c1-14(2)12-28-20(27)22-17(15-7-4-3-5-8-15)18(24)23-13-21(11-16(23)19(25)26)29-9-6-10-30-21/h14-17H,3-13H2,1-2H3,(H,22,27)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 458.65 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 11568786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).