3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C46H50ClN7O11S2 — CID 167470353

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167470353) has the molecular formula C46H50ClN7O11S2 and a molecular weight of 976.53 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167470353
• Molecular Formula: C46H50ClN7O11S2
• Molecular Weight: 976.53 g/mol
• Exact Mass: 975.27
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(NC(=O)CCN5CCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)c4)CC3)c2)c1Cl
• InChI: InChI=1S/C46H50ClN7O11S2/c47-40-41(65-25-39(57)58)43(46(61)62)66-42(40)28-5-2-7-32(23-28)48-29-14-20-53(21-15-29)67(63,64)26-27-4-1-6-31(22-27)50-38(56)16-19-52-17-12-30(13-18-52)49-35-9-3-8-33-34(35)24-54(45(33)60)36-10-11-37(55)51-44(36)59/h1-9,22-23,29-30,36,48-49H,10-21,24-26H2,(H,50,56)(H,57,58)(H,61,62)(H,51,55,59)
• InChIKey: DNQIIFJIOVHWDJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 244.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	976.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	6
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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167470353) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(NC(=O)CCN5CCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)c4)CC3)c2)c1Cl.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is DNQIIFJIOVHWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN7O11S2/c47-40-41(65-25-39(57)58)43(46(61)62)66-42(40)28-5-2-7-32(23-28)48-29-14-20-53(21-15-29)67(63,64)26-27-4-1-6-31(22-27)50-38(56)16-19-52-17-12-30(13-18-52)49-35-9-3-8-33-34(35)24-54(45(33)60)36-10-11-37(55)51-44(36)59/h1-9,22-23,29-30,36,48-49H,10-21,24-26H2,(H,50,56)(H,57,58)(H,61,62)(H,51,55,59).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 976.53 g/mol, XLogP of 5.30, 17 rotatable bonds, 6 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-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167470353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).