3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C46H46ClN9O12S2 — CID 167470027

About 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167470027) has the molecular formula C46H46ClN9O12S2 and a molecular weight of 1016.51 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167470027
• Molecular Formula: C46H46ClN9O12S2
• Molecular Weight: 1016.51 g/mol
• Exact Mass: 1015.24
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]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)CCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c1
• InChI: InChI=1S/C46H46ClN9O12S2/c1-46(2)20-29(49-28-9-4-7-26(19-28)40-38(47)39(68-23-36(59)60)41(69-40)45(64)65)14-17-55(46)70(66,67)24-25-6-3-8-27(18-25)50-35(58)15-16-54-22-30(52-53-54)21-48-32-11-5-10-31-37(32)44(63)56(43(31)62)33-12-13-34(57)51-42(33)61/h3-11,18-19,22,29,33,48-49H,12-17,20-21,23-24H2,1-2H3,(H,50,58)(H,59,60)(H,64,65)(H,51,57,61)/t29-,33?/m1/s1
• InChIKey: GCDSWGGIYQTEFR-IIGOATNISA-N
• XLogP: 5.05
• TPSA: 288.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1016.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167470027) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]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-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]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)CCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c1.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is GCDSWGGIYQTEFR-IIGOATNISA-N. The full InChI is InChI=1S/C46H46ClN9O12S2/c1-46(2)20-29(49-28-9-4-7-26(19-28)40-38(47)39(68-23-36(59)60)41(69-40)45(64)65)14-17-55(46)70(66,67)24-25-6-3-8-27(18-25)50-35(58)15-16-54-22-30(52-53-54)21-48-32-11-5-10-31-37(32)44(63)56(43(31)62)33-12-13-34(57)51-42(33)61/h3-11,18-19,22,29,33,48-49H,12-17,20-21,23-24H2,1-2H3,(H,50,58)(H,59,60)(H,64,65)(H,51,57,61)/t29-,33?/m1/s1.

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1016.51 g/mol, XLogP of 5.05, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4R)-1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propanoylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167470027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).