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

C12H18N8O4S2 — CID 70619183

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

(6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70619183) has the molecular formula C12H18N8O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70619183
• Molecular Formula: C12H18N8O4S2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.09
• IUPAC Name: (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NC(=O)NCCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
• InChI: InChI=1S/C12H18N8O4S2/c13-6-7(21)19-3-12(9(22)23,4-25-8(6)19)5-26-11-16-17-18-20(11)2-1-15-10(14)24/h6,8H,1-5,13H2,(H,22,23)(H3,14,15,24)/t6?,8-,12?/m1/s1
• InChIKey: DXZJYURVUSNCCI-BCIJWEBZSA-N
• XLogP: -2.25
• TPSA: 182.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70619183) is (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC(=O)NCCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1.

What is the InChIKey of (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is DXZJYURVUSNCCI-BCIJWEBZSA-N. The full InChI is InChI=1S/C12H18N8O4S2/c13-6-7(21)19-3-12(9(22)23,4-25-8(6)19)5-26-11-16-17-18-20(11)2-1-15-10(14)24/h6,8H,1-5,13H2,(H,22,23)(H3,14,15,24)/t6?,8-,12?/m1/s1.

What are the key properties of (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 402.46 g/mol, XLogP of -2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70619183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).