methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate

C22H38N2O5S2 — CID 59917320

IUPACmethyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1[C@H](O)C(NC(=O)OC(C)(C)C)C1CCCCC1)SCCCS2
InChIInChI=1S/C22H38N2O5S2/c1-21(2,3)29-20(27)23-17(15-9-6-5-7-10-15)18(25)24-14-22(30-11-8-12-31-22)13-16(24)19(26)28-4/h15-18,25H,5-14H2,1-4H3,(H,23,27)/t16-,17?,18+/m0/s1
InChIKeyQNOSGIFCCAOSJH-PXKIYYGHSA-N
MW474.69 g/mol
LogP3.59
Rot. Bonds5

About methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate

methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 59917320) has the molecular formula C22H38N2O5S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID59917320
Molecular FormulaC22H38N2O5S2
Molecular Weight474.69 g/mol
Exact Mass474.22
IUPAC Namemethyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1[C@H](O)C(NC(=O)OC(C)(C)C)C1CCCCC1)SCCCS2
InChIInChI=1S/C22H38N2O5S2/c1-21(2,3)29-20(27)23-17(15-9-6-5-7-10-15)18(25)24-14-22(30-11-8-12-31-22)13-16(24)19(26)28-4/h15-18,25H,5-14H2,1-4H3,(H,23,27)/t16-,17?,18+/m0/s1
InChIKeyQNOSGIFCCAOSJH-PXKIYYGHSA-N
XLogP3.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate with MolForge

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Related Compounds

(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
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1R,2R)-1-cyclohexyl-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 102037529
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 11568786
tert-butyl N-[1-cyclohexyl-1-(ethylamino)propan-2-yl]carbamate
CID 69262935
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
tert-butyl N-[(1R)-3-chloro-1-cyclopropyl-2-hydroxypropyl]carbamate
CID 118216477
tert-butyl N-[(1S,3S)-1-cyclohexyl-3-hydroxybutyl]carbamate
CID 101197526
ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139807127
methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10779642

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate (CID 59917320) is methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1CC2(CN1[C@H](O)C(NC(=O)OC(C)(C)C)C1CCCCC1)SCCCS2.
What is the InChIKey of methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is QNOSGIFCCAOSJH-PXKIYYGHSA-N. The full InChI is InChI=1S/C22H38N2O5S2/c1-21(2,3)29-20(27)23-17(15-9-6-5-7-10-15)18(25)24-14-22(30-11-8-12-31-22)13-16(24)19(26)28-4/h15-18,25H,5-14H2,1-4H3,(H,23,27)/t16-,17?,18+/m0/s1.
What are the key properties of methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 474.69 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(1R)-2-cyclohexyl-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 59917320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).