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

C21H26N4O5S — CID 57077959

IUPAC(4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SN3CCC[C@@H]3Cc3ccnc(C(N)=O)c3)[C@H](C)[C@H]12
InChIInChI=1S/C21H26N4O5S/c1-10-16-15(11(2)26)20(28)25(16)17(21(29)30)18(10)31-24-7-3-4-13(24)8-12-5-6-23-14(9-12)19(22)27/h5-6,9-11,13,15-16,26H,3-4,7-8H2,1-2H3,(H2,22,27)(H,29,30)/t10-,11-,13-,15-,16-/m1/s1
InChIKeyRIZAZGQKXJMFDD-DCXAKIHSSA-N
MW446.53 g/mol
LogP0.99
Rot. Bonds7

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

(4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57077959) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57077959
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name(4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SN3CCC[C@@H]3Cc3ccnc(C(N)=O)c3)[C@H](C)[C@H]12
InChIInChI=1S/C21H26N4O5S/c1-10-16-15(11(2)26)20(28)25(16)17(21(29)30)18(10)31-24-7-3-4-13(24)8-12-5-6-23-14(9-12)19(22)27/h5-6,9-11,13,15-16,26H,3-4,7-8H2,1-2H3,(H2,22,27)(H,29,30)/t10-,11-,13-,15-,16-/m1/s1
InChIKeyRIZAZGQKXJMFDD-DCXAKIHSSA-N
XLogP0.99
TPSA137.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 147125320
(4R,5S,6S)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58595143
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[(2-methyl-4-pyridinyl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139716810
(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
(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
(4R,5S,6S)-3-(1-cyclopentylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261039
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(oxan-2-ylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844202
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
CID 10647351
6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 19884180
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73349824
(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
(4R,5S,6S)-3-(1-cyclohexylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261106

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57077959) is (4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SN3CCC[C@@H]3Cc3ccnc(C(N)=O)c3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RIZAZGQKXJMFDD-DCXAKIHSSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-10-16-15(11(2)26)20(28)25(16)17(21(29)30)18(10)31-24-7-3-4-13(24)8-12-5-6-23-14(9-12)19(22)27/h5-6,9-11,13,15-16,26H,3-4,7-8H2,1-2H3,(H2,22,27)(H,29,30)/t10-,11-,13-,15-,16-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 446.53 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57077959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).