(8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride

C20H37ClN4O4S2 — CID 53346201

IUPAC(8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2.Cl
InChIInChI=1S/C20H36N4O4S2.ClH/c1-14(2)11-15(21)19(27)24-13-20(29-9-10-30-20)12-16(24)18(26)22-8-6-4-3-5-7-17(25)23-28;/h14-16,28H,3-13,21H2,1-2H3,(H,22,26)(H,23,25);1H/t15-,16-;/m0./s1
InChIKeyXIIWFDSTHFVUCE-MOGJOVFKSA-N
MW497.13 g/mol
LogP2.13
Rot. Bonds11

About (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride

(8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride (PubChem CID 53346201) has the molecular formula C20H37ClN4O4S2 and a molecular weight of 497.13 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride
PubChem CID53346201
Molecular FormulaC20H37ClN4O4S2
Molecular Weight497.13 g/mol
Exact Mass496.19
IUPAC Name(8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2.Cl
InChIInChI=1S/C20H36N4O4S2.ClH/c1-14(2)11-15(21)19(27)24-13-20(29-9-10-30-20)12-16(24)18(26)22-8-6-4-3-5-7-17(25)23-28;/h14-16,28H,3-13,21H2,1-2H3,(H,22,26)(H,23,25);1H/t15-,16-;/m0./s1
InChIKeyXIIWFDSTHFVUCE-MOGJOVFKSA-N
XLogP2.13
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.13
LogP ≤ 52.13
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'}

Analyze (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride with MolForge

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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
(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 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)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 53346314
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
7-[(2S)-2-aminopropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 57222065
2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 175863437
2-amino-N-(5-amino-5-oxopentyl)-4-methylpentanamide
CID 106235612
1-[(2S)-2-amino-4-methylpentanoyl]-N-butylpiperidine-4-carboxamide
CID 61163601
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 24838464
(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13373614

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride?
The IUPAC name of (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) is (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride.
What is the SMILES notation for (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride?
The canonical SMILES for (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride is CC(C)C[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2.Cl.
What is the InChIKey of (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride?
The InChIKey is XIIWFDSTHFVUCE-MOGJOVFKSA-N. The full InChI is InChI=1S/C20H36N4O4S2.ClH/c1-14(2)11-15(21)19(27)24-13-20(29-9-10-30-20)12-16(24)18(26)22-8-6-4-3-5-7-17(25)23-28;/h14-16,28H,3-13,21H2,1-2H3,(H,22,26)(H,23,25);1H/t15-,16-;/m0./s1.
What are the key properties of (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride?
(8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride has a molecular weight of 497.13 g/mol, XLogP of 2.13, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride is sourced from PubChem (CID 53346201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).