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

C45H45ClN8O11S2 — CID 167470461

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-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]methyl]pyrazol-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167470461) has the molecular formula C45H45ClN8O11S2 and a molecular weight of 973.49 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]methyl]pyrazol-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]methyl]pyrazol-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167470461
• Molecular Formula: C45H45ClN8O11S2
• Molecular Weight: 973.49 g/mol
• Exact Mass: 972.23
• 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]methyl]pyrazol-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)CCn5cc(CNc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cn5)c4)CC3)c2)c1Cl
• InChI: InChI=1S/C45H45ClN8O11S2/c46-39-40(65-24-38(57)58)42(45(61)62)66-41(39)28-5-2-7-31(19-28)49-29-12-16-53(17-13-29)67(63,64)25-26-4-1-6-30(18-26)50-37(56)14-15-52-22-27(21-48-52)20-47-34-9-3-8-32-33(34)23-54(44(32)60)35-10-11-36(55)51-43(35)59/h1-9,18-19,21-22,29,35,47,49H,10-17,20,23-25H2,(H,50,56)(H,57,58)(H,61,62)(H,51,55,59)
• InChIKey: DHQAFMZJUKBGMC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 258.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.49
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
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 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-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]methyl]pyrazol-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167470461) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-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]methyl]pyrazol-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]methyl]pyrazol-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)CCn5cc(CNc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cn5)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]methyl]pyrazol-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is DHQAFMZJUKBGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45ClN8O11S2/c46-39-40(65-24-38(57)58)42(45(61)62)66-41(39)28-5-2-7-31(19-28)49-29-12-16-53(17-13-29)67(63,64)25-26-4-1-6-30(18-26)50-37(56)14-15-52-22-27(21-48-52)20-47-34-9-3-8-32-33(34)23-54(44(32)60)35-10-11-36(55)51-43(35)59/h1-9,18-19,21-22,29,35,47,49H,10-17,20,23-25H2,(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]methyl]pyrazol-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]methyl]pyrazol-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 973.49 g/mol, XLogP of 5.23, 18 rotatable bonds, 6 hydrogen bond donors, and 14 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]methyl]pyrazol-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167470461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).