(8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C16H28N4O4S2 — CID 56659926

IUPAC(8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESNCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIInChI=1S/C16H28N4O4S2/c17-6-5-14(22)20-11-16(25-8-9-26-16)10-12(20)15(23)18-7-3-1-2-4-13(21)19-24/h12,24H,1-11,17H2,(H,18,23)(H,19,21)/t12-/m0/s1
InChIKeyZDABRJXZPYNMFX-LBPRGKRZSA-N
MW404.56 g/mol
LogP0.29
Rot. Bonds9

About (8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 56659926) has the molecular formula C16H28N4O4S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID56659926
Molecular FormulaC16H28N4O4S2
Molecular Weight404.56 g/mol
Exact Mass404.16
IUPAC Name(8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESNCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIInChI=1S/C16H28N4O4S2/c17-6-5-14(22)20-11-16(25-8-9-26-16)10-12(20)15(23)18-7-3-1-2-4-13(21)19-24/h12,24H,1-11,17H2,(H,18,23)(H,19,21)/t12-/m0/s1
InChIKeyZDABRJXZPYNMFX-LBPRGKRZSA-N
XLogP0.29
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of (8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 56659926) is (8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is NCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2.
What is the InChIKey of (8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is ZDABRJXZPYNMFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N4O4S2/c17-6-5-14(22)20-11-16(25-8-9-26-16)10-12(20)15(23)18-7-3-1-2-4-13(21)19-24/h12,24H,1-11,17H2,(H,18,23)(H,19,21)/t12-/m0/s1.
What are the key properties of (8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-7-(3-aminopropanoyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 0.29, 9 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-[6-(hydroxyamino)-6-oxohexyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 56659926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).