tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H32N4O5S — CID 14891921

About tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14891921) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 14891921
• Molecular Formula: C25H32N4O5S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.21
• IUPAC Name: tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ccccc4n3CC(=O)OC(C)(C)C)C2SC1
• InChI: InChI=1S/C25H32N4O5S/c1-14-13-35-21-18(20(31)29(21)19(14)22(32)34-25(5,6)7)27-23-26-15-10-8-9-11-16(15)28(23)12-17(30)33-24(2,3)4/h8-11,18,21H,12-13H2,1-7H3,(H,26,27)/t18-,21?/m1/s1
• InChIKey: MTLKRSQAFDYVME-ITUIMRKVSA-N
• XLogP: 3.69
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14891921) is tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]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 (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ccccc4n3CC(=O)OC(C)(C)C)C2SC1.

What is the InChIKey of tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MTLKRSQAFDYVME-ITUIMRKVSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-14-13-35-21-18(20(31)29(21)19(14)22(32)34-25(5,6)7)27-23-26-15-10-8-9-11-16(15)28(23)12-17(30)33-24(2,3)4/h8-11,18,21H,12-13H2,1-7H3,(H,26,27)/t18-,21?/m1/s1.

What are the key properties of tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14891921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).