(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

C21H26N8O5S3 — CID 70621066

IUPAC(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
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)NC(C)(C)C)c3cccs3)C2SC1
InChIInChI=1S/C21H26N8O5S3/c1-21(2,3)24-19(34)23-12(11-6-5-7-35-11)15(30)22-13-16(31)29-14(18(32)33)10(8-36-17(13)29)9-37-20-25-26-27-28(20)4/h5-7,12-13,17H,8-9H2,1-4H3,(H,22,30)(H,32,33)(H2,23,24,34)/t12?,13-,17?/m0/s1
InChIKeyVBZALHRFLIHSEX-JZLYGMAVSA-N
MW566.69 g/mol
LogP0.94
Rot. Bonds8

About (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

(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 (PubChem CID 70621066) has the molecular formula C21H26N8O5S3 and a molecular weight of 566.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70621066
Molecular FormulaC21H26N8O5S3
Molecular Weight566.69 g/mol
Exact Mass566.12
IUPAC Name(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
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)NC(C)(C)C)c3cccs3)C2SC1
InChIInChI=1S/C21H26N8O5S3/c1-21(2,3)24-19(34)23-12(11-6-5-7-35-11)15(30)22-13-16(31)29-14(18(32)33)10(8-36-17(13)29)9-37-20-25-26-27-28(20)4/h5-7,12-13,17H,8-9H2,1-4H3,(H,22,30)(H,32,33)(H2,23,24,34)/t12?,13-,17?/m0/s1
InChIKeyVBZALHRFLIHSEX-JZLYGMAVSA-N
XLogP0.94
TPSA171.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]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 54295691
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548572
(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-(phenylcarbamoylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812391
(6S)-7-[[2-(benzylcarbamoylcarbamoylamino)-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812399
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51397054
(7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70622016
(6R,7R)-7-[[2-[[(1S,2R)-2-carboxycyclopropanecarbonyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90678593
(6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789869

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)NC(C)(C)C)c3cccs3)C2SC1.
What is the InChIKey of (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?
The InChIKey is VBZALHRFLIHSEX-JZLYGMAVSA-N. The full InChI is InChI=1S/C21H26N8O5S3/c1-21(2,3)24-19(34)23-12(11-6-5-7-35-11)15(30)22-13-16(31)29-14(18(32)33)10(8-36-17(13)29)9-37-20-25-26-27-28(20)4/h5-7,12-13,17H,8-9H2,1-4H3,(H,22,30)(H,32,33)(H2,23,24,34)/t12?,13-,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.69 g/mol, XLogP of 0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70621066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).