(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H22N8O6S2 — CID 70594073

IUPAC(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNCC(=O)N(c1ccc(O)cc1)C1C(=O)N2CC(CSc3nnnn3CC(N)=O)(C(=O)O)CS[C@H]12
InChIInChI=1S/C19H22N8O6S2/c20-5-13(30)27(10-1-3-11(28)4-2-10)14-15(31)25-7-19(17(32)33,8-34-16(14)25)9-35-18-22-23-24-26(18)6-12(21)29/h1-4,14,16,28H,5-9,20H2,(H2,21,29)(H,32,33)/t14?,16-,19?/m1/s1
InChIKeyKEMKUEINDDERKY-NLGTXKQRSA-N
MW522.57 g/mol
LogP-1.70
Rot. Bonds9

About (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70594073) has the molecular formula C19H22N8O6S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70594073
Molecular FormulaC19H22N8O6S2
Molecular Weight522.57 g/mol
Exact Mass522.11
IUPAC Name(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNCC(=O)N(c1ccc(O)cc1)C1C(=O)N2CC(CSc3nnnn3CC(N)=O)(C(=O)O)CS[C@H]12
InChIInChI=1S/C19H22N8O6S2/c20-5-13(30)27(10-1-3-11(28)4-2-10)14-15(31)25-7-19(17(32)33,8-34-16(14)25)9-35-18-22-23-24-26(18)6-12(21)29/h1-4,14,16,28H,5-9,20H2,(H2,21,29)(H,32,33)/t14?,16-,19?/m1/s1
InChIKeyKEMKUEINDDERKY-NLGTXKQRSA-N
XLogP-1.70
TPSA210.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88773534
(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70538795
(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88773072
(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70576491
(6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70619183
(6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70620370
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635500
(6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70608874
(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70613650
(6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70600072
(6R)-7-amino-3-[[4,6-diamino-1-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67788433
(6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88796322

Frequently Asked Questions

What is the IUPAC name of (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70594073) is (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NCC(=O)N(c1ccc(O)cc1)C1C(=O)N2CC(CSc3nnnn3CC(N)=O)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is KEMKUEINDDERKY-NLGTXKQRSA-N. The full InChI is InChI=1S/C19H22N8O6S2/c20-5-13(30)27(10-1-3-11(28)4-2-10)14-15(31)25-7-19(17(32)33,8-34-16(14)25)9-35-18-22-23-24-26(18)6-12(21)29/h1-4,14,16,28H,5-9,20H2,(H2,21,29)(H,32,33)/t14?,16-,19?/m1/s1.
What are the key properties of (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 522.57 g/mol, XLogP of -1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70594073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).