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

C44H46ClN7O11S2 — CID 167470204

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

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167470204) has the molecular formula C44H46ClN7O11S2 and a molecular weight of 948.48 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167470204
• Molecular Formula: C44H46ClN7O11S2
• Molecular Weight: 948.48 g/mol
• Exact Mass: 947.24
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(C(=O)Nc4cccc(CS(=O)(=O)N5CCC(Nc6cccc(-c7sc(C(=O)O)c(OCC(=O)O)c7Cl)c6)CC5)c4)CC3)c21
• InChI: InChI=1S/C44H46ClN7O11S2/c1-49-37-31(9-4-10-32(37)52(44(49)60)33-11-12-34(53)48-41(33)56)26-13-17-50(18-14-26)43(59)47-29-7-2-5-25(21-29)24-65(61,62)51-19-15-28(16-20-51)46-30-8-3-6-27(22-30)39-36(45)38(63-23-35(54)55)40(64-39)42(57)58/h2-10,21-22,26,28,33,46H,11-20,23-24H2,1H3,(H,47,59)(H,54,55)(H,57,58)(H,48,53,56)
• InChIKey: OYEMWTVAUFDPQT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 238.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.48
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167470204) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(C(=O)Nc4cccc(CS(=O)(=O)N5CCC(Nc6cccc(-c7sc(C(=O)O)c(OCC(=O)O)c7Cl)c6)CC5)c4)CC3)c21.

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

The InChIKey is OYEMWTVAUFDPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46ClN7O11S2/c1-49-37-31(9-4-10-32(37)52(44(49)60)33-11-12-34(53)48-41(33)56)26-13-17-50(18-14-26)43(59)47-29-7-2-5-25(21-29)24-65(61,62)51-19-15-28(16-20-51)46-30-8-3-6-27(22-30)39-36(45)38(63-23-35(54)55)40(64-39)42(57)58/h2-10,21-22,26,28,33,46H,11-20,23-24H2,1H3,(H,47,59)(H,54,55)(H,57,58)(H,48,53,56).

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

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 948.48 g/mol, XLogP of 5.68, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167470204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).