2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid

C50H58ClN7O11S2 — CID 167470929

About 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid

2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid (PubChem CID 167470929) has the molecular formula C50H58ClN7O11S2 and a molecular weight of 1032.64 g/mol. Its IUPAC name is 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
• PubChem CID: 167470929
• Molecular Formula: C50H58ClN7O11S2
• Molecular Weight: 1032.64 g/mol
• Exact Mass: 1031.33
• IUPAC Name: 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
• SMILES: CC(C)(C)OC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(NC(=O)CCN5CCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)c4)CC3)c2)c(Cl)c1OCC(=O)O
• InChI: InChI=1S/C50H58ClN7O11S2/c1-50(2,3)69-49(65)46-44(68-28-42(61)62)43(51)45(70-46)31-8-5-10-35(26-31)52-32-17-23-57(24-18-32)71(66,67)29-30-7-4-9-34(25-30)54-41(60)19-22-56-20-15-33(16-21-56)53-38-12-6-11-36-37(38)27-58(48(36)64)39-13-14-40(59)55-47(39)63/h4-12,25-26,32-33,39,52-53H,13-24,27-29H2,1-3H3,(H,54,60)(H,61,62)(H,55,59,63)
• InChIKey: DPQSUOVSIHUACY-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 233.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.64
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
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 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

The IUPAC name of 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid (CID 167470929) is 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

The canonical SMILES for 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid is CC(C)(C)OC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(NC(=O)CCN5CCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)c4)CC3)c2)c(Cl)c1OCC(=O)O.

What is the InChIKey of 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

The InChIKey is DPQSUOVSIHUACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58ClN7O11S2/c1-50(2,3)69-49(65)46-44(68-28-42(61)62)43(51)45(70-46)31-8-5-10-35(26-31)52-32-17-23-57(24-18-32)71(66,67)29-30-7-4-9-34(25-30)54-41(60)19-22-56-20-15-33(16-21-56)53-38-12-6-11-36-37(38)27-58(48(36)64)39-13-14-40(59)55-47(39)63/h4-12,25-26,32-33,39,52-53H,13-24,27-29H2,1-3H3,(H,54,60)(H,61,62)(H,55,59,63).

What are the key properties of 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid has a molecular weight of 1032.64 g/mol, XLogP of 6.56, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 167470929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).