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

C46H50ClN7O11S2 — CID 167470873

About 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]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-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167470873) has the molecular formula C46H50ClN7O11S2 and a molecular weight of 976.53 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]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-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167470873
• Molecular Formula: C46H50ClN7O11S2
• Molecular Weight: 976.53 g/mol
• Exact Mass: 975.27
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(C3CCN(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/C46H50ClN7O11S2/c1-46(2)23-32(48-31-9-5-7-29(21-31)40-38(47)39(65-24-37(56)57)41(66-40)43(59)60)16-19-53(46)67(63,64)25-26-6-4-8-30(20-26)49-44(61)52-17-14-27(15-18-52)28-10-11-33-35(22-28)51(3)45(62)54(33)34-12-13-36(55)50-42(34)58/h4-11,20-22,27,32,34,48H,12-19,23-25H2,1-3H3,(H,49,61)(H,56,57)(H,59,60)(H,50,55,58)/t32-,34-/m0/s1
• InChIKey: IBRISDNPWJIHLN-TWJUONSBSA-N
• XLogP: 6.46
• TPSA: 238.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.53
LogP ≤ 5	6.46
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-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]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-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167470873) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]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-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]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-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(C3CCN(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-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is IBRISDNPWJIHLN-TWJUONSBSA-N. The full InChI is InChI=1S/C46H50ClN7O11S2/c1-46(2)23-32(48-31-9-5-7-29(21-31)40-38(47)39(65-24-37(56)57)41(66-40)43(59)60)16-19-53(46)67(63,64)25-26-6-4-8-30(20-26)49-44(61)52-17-14-27(15-18-52)28-10-11-33-35(22-28)51(3)45(62)54(33)34-12-13-36(55)50-42(34)58/h4-11,20-22,27,32,34,48H,12-19,23-25H2,1-3H3,(H,49,61)(H,56,57)(H,59,60)(H,50,55,58)/t32-,34-/m0/s1.

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]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-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 976.53 g/mol, XLogP of 6.46, 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-[[(4S)-1-[[3-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167470873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).