tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate

C39H45ClN4O5S — CID 134463958

About tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 134463958) has the molecular formula C39H45ClN4O5S and a molecular weight of 717.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate
• PubChem CID: 134463958
• Molecular Formula: C39H45ClN4O5S
• Molecular Weight: 717.33 g/mol
• Exact Mass: 716.28
• IUPAC Name: tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c([C@H]3CCN(C(=O)OC(C)(C)C)C3)nn4C)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C39H45ClN4O5S/c1-10-47-36(45)33(48-38(3,4)5)30-22(2)19-28-34(31(30)23-11-14-26(40)15-12-23)50-35(41-28)24-13-16-29-27(20-24)32(42-43(29)9)25-17-18-44(21-25)37(46)49-39(6,7)8/h11-16,19-20,25,33H,10,17-18,21H2,1-9H3/t25-,33-/m0/s1
• InChIKey: OGIJJKPPSGDAMR-JQJBXXCASA-N
• XLogP: 9.62
• TPSA: 95.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.33
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate (CID 134463958) is tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c([C@H]3CCN(C(=O)OC(C)(C)C)C3)nn4C)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate?

The InChIKey is OGIJJKPPSGDAMR-JQJBXXCASA-N. The full InChI is InChI=1S/C39H45ClN4O5S/c1-10-47-36(45)33(48-38(3,4)5)30-22(2)19-28-34(31(30)23-11-14-26(40)15-12-23)50-35(41-28)24-13-16-29-27(20-24)32(42-43(29)9)25-17-18-44(21-25)37(46)49-39(6,7)8/h11-16,19-20,25,33H,10,17-18,21H2,1-9H3/t25-,33-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 717.33 g/mol, XLogP of 9.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134463958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).