(4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H22N2O7S — CID 70003877

IUPAC(4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2[C@@]1(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O7S/c1-10(22)13-15-19(2,8-11-4-6-12(7-5-11)21(26)27)16(29-9-28-3)14(18(24)25)20(15)17(13)23/h4-7,10,13,15,22H,8-9H2,1-3H3,(H,24,25)/t10?,13-,15+,19-/m1/s1
InChIKeyXMKGQDZIFZHWNM-BFANGUNFSA-N
MW422.46 g/mol
LogP2.00
Rot. Bonds8

About (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70003877) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70003877
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name(4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2[C@@]1(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O7S/c1-10(22)13-15-19(2,8-11-4-6-12(7-5-11)21(26)27)16(29-9-28-3)14(18(24)25)20(15)17(13)23/h4-7,10,13,15,22H,8-9H2,1-3H3,(H,24,25)/t10?,13-,15+,19-/m1/s1
InChIKeyXMKGQDZIFZHWNM-BFANGUNFSA-N
XLogP2.00
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66939827
(4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66658771
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88653313
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154428887
(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57240821
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88653118
(4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154428921
(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(carbamoylamino)methylamino]-3-oxopropyl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154423378
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154428779
(4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154428815
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70003877) is (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2[C@@]1(C)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XMKGQDZIFZHWNM-BFANGUNFSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-10(22)13-15-19(2,8-11-4-6-12(7-5-11)21(26)27)16(29-9-28-3)14(18(24)25)20(15)17(13)23/h4-7,10,13,15,22H,8-9H2,1-3H3,(H,24,25)/t10?,13-,15+,19-/m1/s1.
What are the key properties of (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 422.46 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70003877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).