(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C11H14N10O3S2 — CID 88748287

IUPAC(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(C(=O)O)(C(Cc3nn[nH]n3)Sc3nn[nH]n3)CS[C@H]12
InChIInChI=1S/C11H14N10O3S2/c12-6-7(22)21-2-11(9(23)24,3-25-8(6)21)4(1-5-13-17-18-14-5)26-10-15-19-20-16-10/h4,6,8H,1-3,12H2,(H,23,24)(H,13,14,17,18)(H,15,16,19,20)/t4?,6?,8-,11?/m1/s1
InChIKeyVWSGIDRCDOEVGJ-MYGXVSHISA-N
MW398.43 g/mol
LogP-2.27
Rot. Bonds6

About (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88748287) has the molecular formula C11H14N10O3S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88748287
Molecular FormulaC11H14N10O3S2
Molecular Weight398.43 g/mol
Exact Mass398.07
IUPAC Name(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(C(=O)O)(C(Cc3nn[nH]n3)Sc3nn[nH]n3)CS[C@H]12
InChIInChI=1S/C11H14N10O3S2/c12-6-7(22)21-2-11(9(23)24,3-25-8(6)21)4(1-5-13-17-18-14-5)26-10-15-19-20-16-10/h4,6,8H,1-3,12H2,(H,23,24)(H,13,14,17,18)(H,15,16,19,20)/t4?,6?,8-,11?/m1/s1
InChIKeyVWSGIDRCDOEVGJ-MYGXVSHISA-N
XLogP-2.27
TPSA192.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88748287) is (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(C(=O)O)(C(Cc3nn[nH]n3)Sc3nn[nH]n3)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is VWSGIDRCDOEVGJ-MYGXVSHISA-N. The full InChI is InChI=1S/C11H14N10O3S2/c12-6-7(22)21-2-11(9(23)24,3-25-8(6)21)4(1-5-13-17-18-14-5)26-10-15-19-20-16-10/h4,6,8H,1-3,12H2,(H,23,24)(H,13,14,17,18)(H,15,16,19,20)/t4?,6?,8-,11?/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 398.43 g/mol, XLogP of -2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88748287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).