tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate

C21H36N4O6S2 — CID 53345993

IUPACtert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2
InChIInChI=1S/C21H36N4O6S2/c1-20(2,3)31-19(29)23-13-17(27)25-14-21(32-10-11-33-21)12-15(25)18(28)22-9-7-5-4-6-8-16(26)24-30/h15,30H,4-14H2,1-3H3,(H,22,28)(H,23,29)(H,24,26)/t15-/m0/s1
InChIKeyXWYYHIIPDBZAJA-HNNXBMFYSA-N
MW504.68 g/mol
LogP1.86
Rot. Bonds10

About tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate (PubChem CID 53345993) has the molecular formula C21H36N4O6S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
PubChem CID53345993
Molecular FormulaC21H36N4O6S2
Molecular Weight504.68 g/mol
Exact Mass504.21
IUPAC Nametert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2
InChIInChI=1S/C21H36N4O6S2/c1-20(2,3)31-19(29)23-13-17(27)25-14-21(32-10-11-33-21)12-15(25)18(28)22-9-7-5-4-6-8-16(26)24-30/h15,30H,4-14H2,1-3H3,(H,22,28)(H,23,29)(H,24,26)/t15-/m0/s1
InChIKeyXWYYHIIPDBZAJA-HNNXBMFYSA-N
XLogP1.86
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 53346098
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
(8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 53346308
(8S)-7-(4-aminobutanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 53346310
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
(8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 53346314
tert-butyl N-[2-[(2S)-2-formyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
CID 59927086
tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329849
tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
CID 69287176
tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 171445931
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2.
What is the InChIKey of tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate?
The InChIKey is XWYYHIIPDBZAJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H36N4O6S2/c1-20(2,3)31-19(29)23-13-17(27)25-14-21(32-10-11-33-21)12-15(25)18(28)22-9-7-5-4-6-8-16(26)24-30/h15,30H,4-14H2,1-3H3,(H,22,28)(H,23,29)(H,24,26)/t15-/m0/s1.
What are the key properties of tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate has a molecular weight of 504.68 g/mol, XLogP of 1.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 53345993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).