(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

C18H19N7O6S3 — CID 150921657

IUPAC(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
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCC(=O)O)CS[C@H]12)c1cccs1
InChIInChI=1S/C18H19N7O6S3/c19-11(9-2-1-5-32-9)14(28)20-12-15(29)25-13(17(30)31)8(6-33-16(12)25)7-34-18-21-22-23-24(18)4-3-10(26)27/h1-2,5,11-12,16H,3-4,6-7,19H2,(H,20,28)(H,26,27)(H,30,31)/t11?,12?,16-/m1/s1
InChIKeyLEDRAMCNPHVYHH-ZEPSKSRBSA-N
MW525.59 g/mol
LogP-0.26
Rot. Bonds10

About (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

(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 (PubChem CID 150921657) has the molecular formula C18H19N7O6S3 and a molecular weight of 525.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID150921657
Molecular FormulaC18H19N7O6S3
Molecular Weight525.59 g/mol
Exact Mass525.06
IUPAC Name(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
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCC(=O)O)CS[C@H]12)c1cccs1
InChIInChI=1S/C18H19N7O6S3/c19-11(9-2-1-5-32-9)14(28)20-12-15(29)25-13(17(30)31)8(6-33-16(12)25)7-34-18-21-22-23-24(18)4-3-10(26)27/h1-2,5,11-12,16H,3-4,6-7,19H2,(H,20,28)(H,26,27)(H,30,31)/t11?,12?,16-/m1/s1
InChIKeyLEDRAMCNPHVYHH-ZEPSKSRBSA-N
XLogP-0.26
TPSA193.63 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789893
(6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)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 70600084
(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)-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)-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
(6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88773053
(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)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 150255317
(7S)-7-[[2-(methylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54017473
(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
disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173444685
(7S)-7-[[2-(tert-butylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70621066

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCC(=O)O)CS[C@H]12)c1cccs1.
What is the InChIKey of (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?
The InChIKey is LEDRAMCNPHVYHH-ZEPSKSRBSA-N. The full InChI is InChI=1S/C18H19N7O6S3/c19-11(9-2-1-5-32-9)14(28)20-12-15(29)25-13(17(30)31)8(6-33-16(12)25)7-34-18-21-22-23-24(18)4-3-10(26)27/h1-2,5,11-12,16H,3-4,6-7,19H2,(H,20,28)(H,26,27)(H,30,31)/t11?,12?,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.59 g/mol, XLogP of -0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 150921657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).