tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate

C20H35N3O5S2 — CID 23521152

IUPACtert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCCCC(NC(=O)C1CC2(CN1C(=O)OC(C)(C)C)SCCS2)C(O)C(=O)NCC
InChIInChI=1S/C20H35N3O5S2/c1-6-8-13(15(24)17(26)21-7-2)22-16(25)14-11-20(29-9-10-30-20)12-23(14)18(27)28-19(3,4)5/h13-15,24H,6-12H2,1-5H3,(H,21,26)(H,22,25)
InChIKeyXSNTWHRAJRVQID-UHFFFAOYSA-N
MW461.65 g/mol
LogP1.95
Rot. Bonds7

About tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate

tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 23521152) has the molecular formula C20H35N3O5S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID23521152
Molecular FormulaC20H35N3O5S2
Molecular Weight461.65 g/mol
Exact Mass461.20
IUPAC Nametert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCCCC(NC(=O)C1CC2(CN1C(=O)OC(C)(C)C)SCCS2)C(O)C(=O)NCC
InChIInChI=1S/C20H35N3O5S2/c1-6-8-13(15(24)17(26)21-7-2)22-16(25)14-11-20(29-9-10-30-20)12-23(14)18(27)28-19(3,4)5/h13-15,24H,6-12H2,1-5H3,(H,21,26)(H,22,25)
InChIKeyXSNTWHRAJRVQID-UHFFFAOYSA-N
XLogP1.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
CID 89328171
N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 21017148
(8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 58604847
tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 129384953
1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 91149969
tert-butyl N-[(2S)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 53346096
tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163877898
tert-butyl (2S,4R)-2-[[(2S)-butan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41374897
tert-butyl (2S)-2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carbonyl]pyrrolidine-1-carboxylate
CID 53345882
1-[5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68771456
tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58606277
tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 53345993

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate (CID 23521152) is tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate is CCCC(NC(=O)C1CC2(CN1C(=O)OC(C)(C)C)SCCS2)C(O)C(=O)NCC.
What is the InChIKey of tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is XSNTWHRAJRVQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O5S2/c1-6-8-13(15(24)17(26)21-7-2)22-16(25)14-11-20(29-9-10-30-20)12-23(14)18(27)28-19(3,4)5/h13-15,24H,6-12H2,1-5H3,(H,21,26)(H,22,25).
What are the key properties of tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 461.65 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 23521152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).