(4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H27N4O5S2+ — CID 11059873

IUPAC(4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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(Sc3nc(C4=CC[N+](C)(CC(N)=O)CC4)cs3)[C@H](C)[C@H]12
InChIInChI=1S/C21H26N4O5S2/c1-10-16-15(11(2)26)19(28)24(16)17(20(29)30)18(10)32-21-23-13(9-31-21)12-4-6-25(3,7-5-12)8-14(22)27/h4,9-11,15-16,26H,5-8H2,1-3H3,(H2-,22,27,29,30)/p+1/t10-,11-,15-,16-,25?/m1/s1
InChIKeyKWQSDMRVNQQAAT-LIBAAXBVSA-O
MW479.60 g/mol
LogP1.11
Rot. Bonds7

About (4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11059873) has the molecular formula C21H27N4O5S2+ and a molecular weight of 479.60 g/mol. Its IUPAC name is (4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11059873
Molecular FormulaC21H27N4O5S2+
Molecular Weight479.60 g/mol
Exact Mass479.14
IUPAC Name(4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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(Sc3nc(C4=CC[N+](C)(CC(N)=O)CC4)cs3)[C@H](C)[C@H]12
InChIInChI=1S/C21H26N4O5S2/c1-10-16-15(11(2)26)19(28)24(16)17(20(29)30)18(10)32-21-23-13(9-31-21)12-4-6-25(3,7-5-12)8-14(22)27/h4,9-11,15-16,26H,5-8H2,1-3H3,(H2-,22,27,29,30)/p+1/t10-,11-,15-,16-,25?/m1/s1
InChIKeyKWQSDMRVNQQAAT-LIBAAXBVSA-O
XLogP1.11
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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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Launch Full Analysis

Related Compounds

6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20671766
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-(1-methyl-2,5-dihydropyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11080042
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58781964
6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10274792
6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74996300
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[4-[(3S)-pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11143737
(4R,5S,6S)-3-[[4-[(2R)-1,2-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 69421483
(4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15894416
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-methyl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86592503
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11060153
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(4-methylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54761236
(4R,5S,6S)-3-[[4-[(2S)-1-ethanimidoyl-2-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(2S)-2-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160858061

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11059873) is (4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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(Sc3nc(C4=CC[N+](C)(CC(N)=O)CC4)cs3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KWQSDMRVNQQAAT-LIBAAXBVSA-O. The full InChI is InChI=1S/C21H26N4O5S2/c1-10-16-15(11(2)26)19(28)24(16)17(20(29)30)18(10)32-21-23-13(9-31-21)12-4-6-25(3,7-5-12)8-14(22)27/h4,9-11,15-16,26H,5-8H2,1-3H3,(H2-,22,27,29,30)/p+1/t10-,11-,15-,16-,25?/m1/s1.
What are the key properties of (4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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 479.60 g/mol, XLogP of 1.11, 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-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-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 11059873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).