tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate

C40H52N4O8S2 — CID 171083245

About tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate

tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate (PubChem CID 171083245) has the molecular formula C40H52N4O8S2 and a molecular weight of 781.01 g/mol. Its IUPAC name is tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate
• PubChem CID: 171083245
• Molecular Formula: C40H52N4O8S2
• Molecular Weight: 781.01 g/mol
• Exact Mass: 780.32
• IUPAC Name: tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate
• SMILES: CCS(=O)(=O)c1ccc(OC(CCCCN2CCN(C(=O)OC(C)(C)C)CC2)C2CC2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C40H52N4O8S2/c1-7-53(47,48)31-17-18-36(51-35(29-13-14-29)10-8-9-20-42-22-24-43(25-23-42)39(46)52-40(3,4)5)33(26-31)34-27-41(6)38(45)37-32(34)19-21-44(37)54(49,50)30-15-11-28(2)12-16-30/h11-12,15-19,21,26-27,29,35H,7-10,13-14,20,22-25H2,1-6H3
• InChIKey: JNORJMYBFHCAFS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 137.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.01
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate (CID 171083245) is tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate is CCS(=O)(=O)c1ccc(OC(CCCCN2CCN(C(=O)OC(C)(C)C)CC2)C2CC2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate?

The InChIKey is JNORJMYBFHCAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O8S2/c1-7-53(47,48)31-17-18-36(51-35(29-13-14-29)10-8-9-20-42-22-24-43(25-23-42)39(46)52-40(3,4)5)33(26-31)34-27-41(6)38(45)37-32(34)19-21-44(37)54(49,50)30-15-11-28(2)12-16-30/h11-12,15-19,21,26-27,29,35H,7-10,13-14,20,22-25H2,1-6H3.

What are the key properties of tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate?

tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate has a molecular weight of 781.01 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate is sourced from PubChem (CID 171083245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).