tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H27N5O5S — CID 70509621

About tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70509621) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70509621
• Molecular Formula: C22H27N5O5S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.17
• IUPAC Name: tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(Nc3nc4ccc(CN)cc4[nH]3)[C@@H]2SC1
• InChI: InChI=1S/C22H27N5O5S/c1-11(28)31-9-13-10-33-19-16(18(29)27(19)17(13)20(30)32-22(2,3)4)26-21-24-14-6-5-12(8-23)7-15(14)25-21/h5-7,16,19H,8-10,23H2,1-4H3,(H2,24,25,26)/t16?,19-/m0/s1
• InChIKey: MVNVTAUGMZVKHG-CVMIBEPCSA-N
• XLogP: 1.88
• TPSA: 139.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70509621) is tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(Nc3nc4ccc(CN)cc4[nH]3)[C@@H]2SC1.

What is the InChIKey of tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MVNVTAUGMZVKHG-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-11(28)31-9-13-10-33-19-16(18(29)27(19)17(13)20(30)32-22(2,3)4)26-21-24-14-6-5-12(8-23)7-15(14)25-21/h5-7,16,19H,8-10,23H2,1-4H3,(H2,24,25,26)/t16?,19-/m0/s1.

What are the key properties of tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 473.56 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70509621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).