(8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C17H30N4O4S2 — CID 53346308

IUPAC(8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESNCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2
InChIInChI=1S/C17H30N4O4S2/c18-7-6-15(23)21-12-17(26-9-10-27-17)11-13(21)16(24)19-8-4-2-1-3-5-14(22)20-25/h13,25H,1-12,18H2,(H,19,24)(H,20,22)/t13-/m0/s1
InChIKeyBZQLHUVQGXZMCB-ZDUSSCGKSA-N
MW418.59 g/mol
LogP0.68
Rot. Bonds10

About (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 53346308) has the molecular formula C17H30N4O4S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID53346308
Molecular FormulaC17H30N4O4S2
Molecular Weight418.59 g/mol
Exact Mass418.17
IUPAC Name(8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESNCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2
InChIInChI=1S/C17H30N4O4S2/c18-7-6-15(23)21-12-17(26-9-10-27-17)11-13(21)16(24)19-8-4-2-1-3-5-14(22)20-25/h13,25H,1-12,18H2,(H,19,24)(H,20,22)/t13-/m0/s1
InChIKeyBZQLHUVQGXZMCB-ZDUSSCGKSA-N
XLogP0.68
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(8S)-7-(4-aminobutanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 53346310
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
(8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 53346314
(8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride
CID 53346201
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
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
14-amino-N-hydroxytetradecanamide
CID 87686192
27-amino-N-hydroxyheptacosanamide
CID 87684790
20-amino-N-hydroxyicosanamide
CID 87686702
(2R)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 69288781
N-(6-aminohexyl)-1-tridecanoylpiperidine-2-carboxamide
CID 23503497

Frequently Asked Questions

What is the IUPAC name of (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 53346308) is (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is NCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2.
What is the InChIKey of (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is BZQLHUVQGXZMCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N4O4S2/c18-7-6-15(23)21-12-17(26-9-10-27-17)11-13(21)16(24)19-8-4-2-1-3-5-14(22)20-25/h13,25H,1-12,18H2,(H,19,24)(H,20,22)/t13-/m0/s1.
What are the key properties of (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 418.59 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 53346308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).