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

C48H52ClN7O12S2 — CID 167471232

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

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167471232) has the molecular formula C48H52ClN7O12S2 and a molecular weight of 1018.57 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]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-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167471232
• Molecular Formula: C48H52ClN7O12S2
• Molecular Weight: 1018.57 g/mol
• Exact Mass: 1017.28
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]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)N2CCC(C(=O)NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
• InChI: InChI=1S/C48H52ClN7O12S2/c1-48(2)22-33(51-32-10-4-7-29(21-32)41-39(49)40(68-25-38(58)59)42(69-41)46(63)64)16-19-56(48)70(66,67)26-27-6-3-9-31(20-27)52-47(65)54-17-14-28(15-18-54)43(60)50-23-30-8-5-11-34-35(30)24-55(45(34)62)36-12-13-37(57)53-44(36)61/h3-11,20-21,28,33,36,51H,12-19,22-26H2,1-2H3,(H,50,60)(H,52,65)(H,58,59)(H,63,64)(H,53,57,61)/t33-,36?/m0/s1
• InChIKey: RANDKUPDBVIHKP-LUEXLKCISA-N
• XLogP: 5.74
• TPSA: 261.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]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-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167471232) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]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-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]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-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]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)N2CCC(C(=O)NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1.

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

The InChIKey is RANDKUPDBVIHKP-LUEXLKCISA-N. The full InChI is InChI=1S/C48H52ClN7O12S2/c1-48(2)22-33(51-32-10-4-7-29(21-32)41-39(49)40(68-25-38(58)59)42(69-41)46(63)64)16-19-56(48)70(66,67)26-27-6-3-9-31(20-27)52-47(65)54-17-14-28(15-18-54)43(60)50-23-30-8-5-11-34-35(30)24-55(45(34)62)36-12-13-37(57)53-44(36)61/h3-11,20-21,28,33,36,51H,12-19,22-26H2,1-2H3,(H,50,60)(H,52,65)(H,58,59)(H,63,64)(H,53,57,61)/t33-,36?/m0/s1.

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

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1018.57 g/mol, XLogP of 5.74, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methylcarbamoyl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167471232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).