N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide

C41H47N7O7S2 — CID 163400485

About N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide

N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide (PubChem CID 163400485) has the molecular formula C41H47N7O7S2 and a molecular weight of 814.00 g/mol. Its IUPAC name is N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide
• PubChem CID: 163400485
• Molecular Formula: C41H47N7O7S2
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.30
• IUPAC Name: N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide
• SMILES: Cc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(CCCNCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)c3)cs2)cc1S(=O)(=O)C(C)C
• InChI: InChI=1S/C41H47N7O7S2/c1-25(2)57(54,55)35-22-30(14-12-26(35)3)38(51)43-23-37(50)46-40-44-31(24-56-40)29-11-5-8-27(20-29)9-6-18-42-19-7-10-28-13-15-32-34(21-28)47(4)41(53)48(32)33-16-17-36(49)45-39(33)52/h5,8,11-15,20-22,24-25,33,42H,6-7,9-10,16-19,23H2,1-4H3,(H,43,51)(H,44,46,50)(H,45,49,52)
• InChIKey: SLCLFQBWDOJDPG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 190.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide?

The IUPAC name of N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide (CID 163400485) is N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide.

What is the SMILES notation for N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide?

The canonical SMILES for N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide is Cc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(CCCNCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)c3)cs2)cc1S(=O)(=O)C(C)C.

What is the InChIKey of N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide?

The InChIKey is SLCLFQBWDOJDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O7S2/c1-25(2)57(54,55)35-22-30(14-12-26(35)3)38(51)43-23-37(50)46-40-44-31(24-56-40)29-11-5-8-27(20-29)9-6-18-42-19-7-10-28-13-15-32-34(21-28)47(4)41(53)48(32)33-16-17-36(49)45-39(33)52/h5,8,11-15,20-22,24-25,33,42H,6-7,9-10,16-19,23H2,1-4H3,(H,43,51)(H,44,46,50)(H,45,49,52).

What are the key properties of N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide?

N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide has a molecular weight of 814.00 g/mol, XLogP of 4.46, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propylamino]propyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-3-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 163400485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).