(6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H24Cl2N5O5S2+ — CID 22865639

IUPAC(6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNCCNC(=O)c1ccc[n+](CC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)c1
InChIInChI=1S/C24H23Cl2N5O5S2/c25-15-3-4-16(26)17(8-15)37-12-18(32)29-19-22(34)31-20(24(35)36)14(11-38-23(19)31)10-30-7-1-2-13(9-30)21(33)28-6-5-27/h1-4,7-9,19,23H,5-6,10-12,27H2,(H2-,28,29,32,33,35,36)/p+1/t19-,23+/m0/s1
InChIKeyMTKLHZFPEMSVAY-WMZHIEFXSA-O
MW597.53 g/mol
LogP1.50
Rot. Bonds10

About (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22865639) has the molecular formula C24H24Cl2N5O5S2+ and a molecular weight of 597.53 g/mol. Its IUPAC name is (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22865639
Molecular FormulaC24H24Cl2N5O5S2+
Molecular Weight597.53 g/mol
Exact Mass596.06
IUPAC Name(6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNCCNC(=O)c1ccc[n+](CC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)c1
InChIInChI=1S/C24H23Cl2N5O5S2/c25-15-3-4-16(26)17(8-15)37-12-18(32)29-19-22(34)31-20(24(35)36)14(11-38-23(19)31)10-30-7-1-2-13(9-30)21(33)28-6-5-27/h1-4,7-9,19,23H,5-6,10-12,27H2,(H2-,28,29,32,33,35,36)/p+1/t19-,23+/m0/s1
InChIKeyMTKLHZFPEMSVAY-WMZHIEFXSA-O
XLogP1.50
TPSA145.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.53
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-7-[[2-(4-chloro-2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154326876
(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10257545
(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 152747567
(6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 152745199
(6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884002
(6R,7R)-3-[[1-[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154367784
(6R,7S)-3-[[1-[2-[[(1S)-4-amino-1-carboxybutyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57268614
(6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22871921
(6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 152750971
(6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548747
(6R,7R)-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11353948
(6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22871920

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22865639) is (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCNC(=O)c1ccc[n+](CC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)c1.
What is the InChIKey of (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MTKLHZFPEMSVAY-WMZHIEFXSA-O. The full InChI is InChI=1S/C24H23Cl2N5O5S2/c25-15-3-4-16(26)17(8-15)37-12-18(32)29-19-22(34)31-20(24(35)36)14(11-38-23(19)31)10-30-7-1-2-13(9-30)21(33)28-6-5-27/h1-4,7-9,19,23H,5-6,10-12,27H2,(H2-,28,29,32,33,35,36)/p+1/t19-,23+/m0/s1.
What are the key properties of (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 597.53 g/mol, XLogP of 1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-[[3-(2-aminoethylcarbamoyl)pyridin-1-ium-1-yl]methyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22865639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).