(4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N6O6S3 — CID 57064165

IUPAC(4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H]1S[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C(C(=O)O)=C1CSc1nnnn1CC(=O)O
InChIInChI=1S/C18H18N6O6S3/c1-8-10(7-32-18-20-21-22-23(18)6-12(26)27)14(17(29)30)24-15(28)13(16(24)33-8)19-11(25)5-9-3-2-4-31-9/h2-4,8,13,16H,5-7H2,1H3,(H,19,25)(H,26,27)(H,29,30)/t8-,13?,16-/m0/s1
InChIKeyRCQYFZUUVISNJK-LALGAEKQSA-N
MW510.58 g/mol
LogP0.28
Rot. Bonds9

About (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57064165) has the molecular formula C18H18N6O6S3 and a molecular weight of 510.58 g/mol. Its IUPAC name is (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57064165
Molecular FormulaC18H18N6O6S3
Molecular Weight510.58 g/mol
Exact Mass510.04
IUPAC Name(4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H]1S[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C(C(=O)O)=C1CSc1nnnn1CC(=O)O
InChIInChI=1S/C18H18N6O6S3/c1-8-10(7-32-18-20-21-22-23(18)6-12(26)27)14(17(29)30)24-15(28)13(16(24)33-8)19-11(25)5-9-3-2-4-31-9/h2-4,8,13,16H,5-7H2,1H3,(H,19,25)(H,26,27)(H,29,30)/t8-,13?,16-/m0/s1
InChIKeyRCQYFZUUVISNJK-LALGAEKQSA-N
XLogP0.28
TPSA167.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505182
sodium (4S,6S)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505184
(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
benzhydryl (6R,7R)-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710409
benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505396
(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70602083
(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70577769
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70265590
(6S)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54067249
(6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603291
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57064165) is (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1S[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C(C(=O)O)=C1CSc1nnnn1CC(=O)O.
What is the InChIKey of (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RCQYFZUUVISNJK-LALGAEKQSA-N. The full InChI is InChI=1S/C18H18N6O6S3/c1-8-10(7-32-18-20-21-22-23(18)6-12(26)27)14(17(29)30)24-15(28)13(16(24)33-8)19-11(25)5-9-3-2-4-31-9/h2-4,8,13,16H,5-7H2,1H3,(H,19,25)(H,26,27)(H,29,30)/t8-,13?,16-/m0/s1.
What are the key properties of (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 510.58 g/mol, XLogP of 0.28, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57064165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).