(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H24N4O5S — CID 22839791

IUPAC(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(/CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C)N1CCN(C)C(=O)C1
InChIInChI=1S/C17H24N4O5S/c1-8-13-12(9(2)22)16(24)21(13)14(17(25)26)15(8)27-7-10(18)20-5-4-19(3)11(23)6-20/h8-9,12-13,18,22H,4-7H2,1-3H3,(H,25,26)/b18-10-/t8-,9-,12-,13+/m1/s1
InChIKeyQKAUXZKEESWQJH-OODWVXLUSA-N
MW396.47 g/mol
LogP-0.38
Rot. Bonds5

About (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22839791) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22839791
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(/CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C)N1CCN(C)C(=O)C1
InChIInChI=1S/C17H24N4O5S/c1-8-13-12(9(2)22)16(24)21(13)14(17(25)26)15(8)27-7-10(18)20-5-4-19(3)11(23)6-20/h8-9,12-13,18,22H,4-7H2,1-3H3,(H,25,26)/b18-10-/t8-,9-,12-,13+/m1/s1
InChIKeyQKAUXZKEESWQJH-OODWVXLUSA-N
XLogP-0.38
TPSA125.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,6S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 126757693
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20639564
6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57104783
(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-6-(1-hydroxyethyl)-4-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154478647
(5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22881520
(4R,5S,6S)-3-(1-acetylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24783784
(1S,2R,3S)-9-ethanimidoyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10637457
(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57130482
(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328
(5S,6S)-4-ethyl-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70367741
(4R,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14499023

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22839791) is (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(/CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C)N1CCN(C)C(=O)C1.
What is the InChIKey of (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QKAUXZKEESWQJH-OODWVXLUSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-8-13-12(9(2)22)16(24)21(13)14(17(25)26)15(8)27-7-10(18)20-5-4-19(3)11(23)6-20/h8-9,12-13,18,22H,4-7H2,1-3H3,(H,25,26)/b18-10-/t8-,9-,12-,13+/m1/s1.
What are the key properties of (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22839791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).