3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C47H50ClN7O13S2 — CID 167471255

About 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167471255) has the molecular formula C47H50ClN7O13S2 and a molecular weight of 1020.54 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]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-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167471255
• Molecular Formula: C47H50ClN7O13S2
• Molecular Weight: 1020.54 g/mol
• Exact Mass: 1019.26
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: CC1(C)C[C@@H](Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1cccc(NC(=O)COC2CN(C(=O)CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C2)c1
• InChI: InChI=1S/C47H50ClN7O13S2/c1-47(2)18-30(50-29-9-4-7-27(17-29)42-40(48)41(68-24-39(59)60)43(69-42)46(63)64)14-15-55(47)70(65,66)25-26-6-3-8-28(16-26)51-37(57)23-67-31-20-53(21-31)38(58)19-49-34-11-5-10-32-33(34)22-54(45(32)62)35-12-13-36(56)52-44(35)61/h3-11,16-17,30-31,35,49-50H,12-15,18-25H2,1-2H3,(H,51,57)(H,59,60)(H,63,64)(H,52,56,61)/t30-,35?/m0/s1
• InChIKey: IGVXZFWKLIOLGY-KIYCQYGCSA-N
• XLogP: 4.45
• TPSA: 270.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.54
LogP ≤ 5	4.45
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-[[(4S)-1-[[3-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]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-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167471255) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]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-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]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-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is CC1(C)C[C@@H](Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1cccc(NC(=O)COC2CN(C(=O)CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C2)c1.

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

The InChIKey is IGVXZFWKLIOLGY-KIYCQYGCSA-N. The full InChI is InChI=1S/C47H50ClN7O13S2/c1-47(2)18-30(50-29-9-4-7-27(17-29)42-40(48)41(68-24-39(59)60)43(69-42)46(63)64)14-15-55(47)70(65,66)25-26-6-3-8-28(16-26)51-37(57)23-67-31-20-53(21-31)38(58)19-49-34-11-5-10-32-33(34)22-54(45(32)62)35-12-13-36(56)52-44(35)61/h3-11,16-17,30-31,35,49-50H,12-15,18-25H2,1-2H3,(H,51,57)(H,59,60)(H,63,64)(H,52,56,61)/t30-,35?/m0/s1.

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

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1020.54 g/mol, XLogP of 4.45, 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-[[(4S)-1-[[3-[[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]azetidin-3-yl]oxyacetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167471255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).