(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

C22H24N6O8S3 — CID 70577769

About (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

(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 (PubChem CID 70577769) has the molecular formula C22H24N6O8S3 and a molecular weight of 596.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 70577769
• Molecular Formula: C22H24N6O8S3
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.08
• IUPAC Name: (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
• SMILES: CC(C)(C)OC(=O)c1ccsc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12
• InChI: InChI=1S/C22H24N6O8S3/c1-22(2,3)36-20(35)11-4-5-37-12(11)6-13(29)23-15-17(32)28-16(19(33)34)10(8-38-18(15)28)9-39-21-24-25-26-27(21)7-14(30)31/h4-5,15,18H,6-9H2,1-3H3,(H,23,29)(H,30,31)(H,33,34)/t15?,18-/m1/s1
• InChIKey: JPIICHQYCIEXIW-KPMSDPLLSA-N
• XLogP: 0.85
• TPSA: 193.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)OC(=O)c1ccsc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12.

What is the InChIKey of (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?

The InChIKey is JPIICHQYCIEXIW-KPMSDPLLSA-N. The full InChI is InChI=1S/C22H24N6O8S3/c1-22(2,3)36-20(35)11-4-5-37-12(11)6-13(29)23-15-17(32)28-16(19(33)34)10(8-38-18(15)28)9-39-21-24-25-26-27(21)7-14(30)31/h4-5,15,18H,6-9H2,1-3H3,(H,23,29)(H,30,31)(H,33,34)/t15?,18-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 596.67 g/mol, XLogP of 0.85, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 70577769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).