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

C47H51ClN6O11S2 — CID 167471356

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

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167471356) has the molecular formula C47H51ClN6O11S2 and a molecular weight of 975.54 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167471356
• Molecular Formula: C47H51ClN6O11S2
• Molecular Weight: 975.54 g/mol
• Exact Mass: 974.27
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCC(C(=O)Nc4cccc(CS(=O)(=O)N5CC[C@H](Nc6cccc(-c7sc(C(=O)O)c(OCC(=O)O)c7Cl)c6)CC5(C)C)c4)CC3)cc21
• InChI: InChI=1S/C47H51ClN6O11S2/c1-47(2)23-33(49-32-9-5-7-30(21-32)41-39(48)40(65-24-38(56)57)42(66-41)45(60)61)18-19-53(47)67(63,64)25-26-6-4-8-31(20-26)50-43(58)28-12-10-27(11-13-28)29-14-15-34-36(22-29)52(3)46(62)54(34)35-16-17-37(55)51-44(35)59/h4-9,14-15,20-22,27-28,33,35,49H,10-13,16-19,23-25H2,1-3H3,(H,50,58)(H,56,57)(H,60,61)(H,51,55,59)/t27?,28?,33-,35?/m0/s1
• InChIKey: BAUMDDFZDVFBPN-OOOFFYORSA-N
• XLogP: 6.96
• TPSA: 235.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.54
LogP ≤ 5	6.96
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-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167471356) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCC(C(=O)Nc4cccc(CS(=O)(=O)N5CC[C@H](Nc6cccc(-c7sc(C(=O)O)c(OCC(=O)O)c7Cl)c6)CC5(C)C)c4)CC3)cc21.

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

The InChIKey is BAUMDDFZDVFBPN-OOOFFYORSA-N. The full InChI is InChI=1S/C47H51ClN6O11S2/c1-47(2)23-33(49-32-9-5-7-30(21-32)41-39(48)40(65-24-38(56)57)42(66-41)45(60)61)18-19-53(47)67(63,64)25-26-6-4-8-31(20-26)50-43(58)28-12-10-27(11-13-28)29-14-15-34-36(22-29)52(3)46(62)54(34)35-16-17-37(55)51-44(35)59/h4-9,14-15,20-22,27-28,33,35,49H,10-13,16-19,23-25H2,1-3H3,(H,50,58)(H,56,57)(H,60,61)(H,51,55,59)/t27?,28?,33-,35?/m0/s1.

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

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 975.54 g/mol, XLogP of 6.96, 14 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-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexanecarbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167471356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).