(6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H20N4O6S — CID 56639226

IUPAC(6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCN1CCN(C(=O)OCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3S(=O)C2)CC1
InChIInChI=1S/C14H20N4O6S/c1-16-2-4-17(5-3-16)14(22)24-6-8-7-25(23)12-9(15)11(19)18(12)10(8)13(20)21/h9,12H,2-7,15H2,1H3,(H,20,21)/t9?,12-,25?/m0/s1
InChIKeyUVXNTBHXBUYVNL-DMTMMYOXSA-N
MW372.40 g/mol
LogP-2.03
Rot. Bonds3

About (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56639226) has the molecular formula C14H20N4O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56639226
Molecular FormulaC14H20N4O6S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC Name(6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCN1CCN(C(=O)OCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3S(=O)C2)CC1
InChIInChI=1S/C14H20N4O6S/c1-16-2-4-17(5-3-16)14(22)24-6-8-7-25(23)12-9(15)11(19)18(12)10(8)13(20)21/h9,12H,2-7,15H2,1H3,(H,20,21)/t9?,12-,25?/m0/s1
InChIKeyUVXNTBHXBUYVNL-DMTMMYOXSA-N
XLogP-2.03
TPSA133.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88732076
(6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70523593
3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid
CID 18603831
(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88730886
5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123784091
tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14488441
(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139615230
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22791996
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
tert-butyl (6R,7R)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45113000
(5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67843057

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56639226) is (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1CCN(C(=O)OCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3S(=O)C2)CC1.
What is the InChIKey of (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UVXNTBHXBUYVNL-DMTMMYOXSA-N. The full InChI is InChI=1S/C14H20N4O6S/c1-16-2-4-17(5-3-16)14(22)24-6-8-7-25(23)12-9(15)11(19)18(12)10(8)13(20)21/h9,12H,2-7,15H2,1H3,(H,20,21)/t9?,12-,25?/m0/s1.
What are the key properties of (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of -2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56639226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).