(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N7O7S2 — CID 70505483

IUPAC(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1ccc(O)cc1
InChIInChI=1S/C19H19N7O7S2/c20-12(8-1-3-10(27)4-2-8)15(30)21-13-16(31)26-14(18(32)33)9(6-34-17(13)26)7-35-19-22-23-24-25(19)5-11(28)29/h1-4,12-13,17,27H,5-7,20H2,(H,21,30)(H,28,29)(H,32,33)/t12?,13?,17-/m1/s1
InChIKeyMPAYJOSWBJDGGB-QWQCLYJRSA-N
MW521.54 g/mol
LogP-1.01
Rot. Bonds9

About (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70505483) has the molecular formula C19H19N7O7S2 and a molecular weight of 521.54 g/mol. Its IUPAC name is (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70505483
Molecular FormulaC19H19N7O7S2
Molecular Weight521.54 g/mol
Exact Mass521.08
IUPAC Name(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1ccc(O)cc1
InChIInChI=1S/C19H19N7O7S2/c20-12(8-1-3-10(27)4-2-8)15(30)21-13-16(31)26-14(18(32)33)9(6-34-17(13)26)7-35-19-22-23-24-25(19)5-11(28)29/h1-4,12-13,17,27H,5-7,20H2,(H,21,30)(H,28,29)(H,32,33)/t12?,13?,17-/m1/s1
InChIKeyMPAYJOSWBJDGGB-QWQCLYJRSA-N
XLogP-1.01
TPSA213.86 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 152703546
(6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70488664
(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70600108
(6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70577788
(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70569172
(6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504347
(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70570264
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10413379
(6R)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 150921657
(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22791554
(6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70600031
(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70541200

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70505483) is (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1ccc(O)cc1.
What is the InChIKey of (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MPAYJOSWBJDGGB-QWQCLYJRSA-N. The full InChI is InChI=1S/C19H19N7O7S2/c20-12(8-1-3-10(27)4-2-8)15(30)21-13-16(31)26-14(18(32)33)9(6-34-17(13)26)7-35-19-22-23-24-25(19)5-11(28)29/h1-4,12-13,17,27H,5-7,20H2,(H,21,30)(H,28,29)(H,32,33)/t12?,13?,17-/m1/s1.
What are the key properties of (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 521.54 g/mol, XLogP of -1.01, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70505483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).