4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid

C48H53ClFN7O11S2 — CID 175862091

About 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid

4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid (PubChem CID 175862091) has the molecular formula C48H53ClFN7O11S2 and a molecular weight of 1022.57 g/mol. Its IUPAC name is 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid
• PubChem CID: 175862091
• Molecular Formula: C48H53ClFN7O11S2
• Molecular Weight: 1022.57 g/mol
• Exact Mass: 1021.29
• IUPAC Name: 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)Nc4cccc(CS(=O)(=O)N5CCC(Nc6cccc(-c7sc(C(=O)O)c(OCC(=O)OC(C)(C)C)c7Cl)c6)CC5)c4F)CC3)cc21
• InChI: InChI=1S/C48H53ClFN7O11S2/c1-48(2,3)68-38(59)25-67-41-39(49)42(69-43(41)45(61)62)29-7-5-9-32(23-29)51-31-17-21-56(22-18-31)70(65,66)26-30-8-6-10-33(40(30)50)52-46(63)55-19-15-27(16-20-55)28-11-12-34-36(24-28)54(4)47(64)57(34)35-13-14-37(58)53-44(35)60/h5-12,23-24,27,31,35,51H,13-22,25-26H2,1-4H3,(H,52,63)(H,61,62)(H,53,58,60)
• InChIKey: ZZTUPWHIZQCKLH-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 227.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.57
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid?

The IUPAC name of 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid (CID 175862091) is 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid?

The canonical SMILES for 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)Nc4cccc(CS(=O)(=O)N5CCC(Nc6cccc(-c7sc(C(=O)O)c(OCC(=O)OC(C)(C)C)c7Cl)c6)CC5)c4F)CC3)cc21.

What is the InChIKey of 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid?

The InChIKey is ZZTUPWHIZQCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53ClFN7O11S2/c1-48(2,3)68-38(59)25-67-41-39(49)42(69-43(41)45(61)62)29-7-5-9-32(23-29)51-31-17-21-56(22-18-31)70(65,66)26-30-8-6-10-33(40(30)50)52-46(63)55-19-15-27(16-20-55)28-11-12-34-36(24-28)54(4)47(64)57(34)35-13-14-37(58)53-44(35)60/h5-12,23-24,27,31,35,51H,13-22,25-26H2,1-4H3,(H,52,63)(H,61,62)(H,53,58,60).

What are the key properties of 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid?

4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid has a molecular weight of 1022.57 g/mol, XLogP of 7.08, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]-2-fluorophenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 175862091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).