tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

C29H33N5O5S2 — CID 167611388

About tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167611388) has the molecular formula C29H33N5O5S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
• PubChem CID: 167611388
• Molecular Formula: C29H33N5O5S2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.19
• IUPAC Name: tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
• SMILES: CNC(=O)c1csc(-c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2NC2CC(CC(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C29H33N5O5S2/c1-17-6-8-20(9-7-17)41(37,38)34-11-10-21-25(32-19-12-18(13-19)14-24(35)39-29(2,3)4)22(15-31-26(21)34)28-33-23(16-40-28)27(36)30-5/h6-11,15-16,18-19H,12-14H2,1-5H3,(H,30,36)(H,31,32)
• InChIKey: LCJIUJMMBVBALW-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?

The IUPAC name of tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167611388) is tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?

The canonical SMILES for tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is CNC(=O)c1csc(-c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2NC2CC(CC(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?

The InChIKey is LCJIUJMMBVBALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S2/c1-17-6-8-20(9-7-17)41(37,38)34-11-10-21-25(32-19-12-18(13-19)14-24(35)39-29(2,3)4)22(15-31-26(21)34)28-33-23(16-40-28)27(36)30-5/h6-11,15-16,18-19H,12-14H2,1-5H3,(H,30,36)(H,31,32).

What are the key properties of tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?

tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 595.75 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167611388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).