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

C11H14N10O3S2 — CID 70547230

IUPAC(6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSc3nnn(Cc4nn[nH]n4)n3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C11H14N10O3S2/c12-6-7(22)20-2-11(9(23)24,3-25-8(6)20)4-26-10-15-19-21(16-10)1-5-13-17-18-14-5/h6,8H,1-4,12H2,(H,23,24)(H,13,14,17,18)/t6?,8-,11?/m1/s1
InChIKeyGYTDXQLHJCTWKM-NUQKGASQSA-N
MW398.43 g/mol
LogP-2.36
Rot. Bonds6

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

(6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70547230) 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-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-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-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70547230
Molecular FormulaC11H14N10O3S2
Molecular Weight398.43 g/mol
Exact Mass398.07
IUPAC Name(6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSc3nnn(Cc4nn[nH]n4)n3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C11H14N10O3S2/c12-6-7(22)20-2-11(9(23)24,3-25-8(6)20)4-26-10-15-19-21(16-10)1-5-13-17-18-14-5/h6,8H,1-4,12H2,(H,23,24)(H,13,14,17,18)/t6?,8-,11?/m1/s1
InChIKeyGYTDXQLHJCTWKM-NUQKGASQSA-N
XLogP-2.36
TPSA181.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 5-2.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-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-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70547230) is (6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-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-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-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-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(CSc3nnn(Cc4nn[nH]n4)n3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is GYTDXQLHJCTWKM-NUQKGASQSA-N. The full InChI is InChI=1S/C11H14N10O3S2/c12-6-7(22)20-2-11(9(23)24,3-25-8(6)20)4-26-10-15-19-21(16-10)1-5-13-17-18-14-5/h6,8H,1-4,12H2,(H,23,24)(H,13,14,17,18)/t6?,8-,11?/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 398.43 g/mol, XLogP of -2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70547230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).