(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

C20H18Cl2N6O4S4 — CID 11353948

IUPAC(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
SMILESNc1cc(N)nc(SCSC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)n1
InChIInChI=1S/C20H18Cl2N6O4S4/c21-8-1-2-9(22)10(3-8)33-6-14(29)27-15-17(30)28-16(19(31)32)11(5-34-18(15)28)35-7-36-20-25-12(23)4-13(24)26-20/h1-4,15,18H,5-7H2,(H,27,29)(H,31,32)(H4,23,24,25,26)/t15-,18-/m1/s1
InChIKeyVLDXMYGOCBDVPU-CRAIPNDOSA-N
MW605.58 g/mol
LogP3.22
Rot. Bonds9

About (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

(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 (PubChem CID 11353948) has the molecular formula C20H18Cl2N6O4S4 and a molecular weight of 605.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11353948
Molecular FormulaC20H18Cl2N6O4S4
Molecular Weight605.58 g/mol
Exact Mass603.96
IUPAC Name(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
SMILESNc1cc(N)nc(SCSC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)n1
InChIInChI=1S/C20H18Cl2N6O4S4/c21-8-1-2-9(22)10(3-8)33-6-14(29)27-15-17(30)28-16(19(31)32)11(5-34-18(15)28)35-7-36-20-25-12(23)4-13(24)26-20/h1-4,15,18H,5-7H2,(H,27,29)(H,31,32)(H4,23,24,25,26)/t15-,18-/m1/s1
InChIKeyVLDXMYGOCBDVPU-CRAIPNDOSA-N
XLogP3.22
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.58
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(6R)-3-[(4,6-diamino-5-methylpyrimidin-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 177477507
(6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-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 142652630
benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11479767
7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 142663257
(7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10169087
(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)-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-[(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,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,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
(7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10187847
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1cc(N)nc(SCSC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)n1.
What is the InChIKey of (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?
The InChIKey is VLDXMYGOCBDVPU-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H18Cl2N6O4S4/c21-8-1-2-9(22)10(3-8)33-6-14(29)27-15-17(30)28-16(19(31)32)11(5-34-18(15)28)35-7-36-20-25-12(23)4-13(24)26-20/h1-4,15,18H,5-7H2,(H,27,29)(H,31,32)(H4,23,24,25,26)/t15-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.58 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11353948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).