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

C48H50ClN7O13S2 — CID 167469873

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

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167469873) has the molecular formula C48H50ClN7O13S2 and a molecular weight of 1032.55 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167469873
• Molecular Formula: C48H50ClN7O13S2
• Molecular Weight: 1032.55 g/mol
• Exact Mass: 1031.26
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-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)C2CCN(C(=O)CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1
• InChI: InChI=1S/C48H50ClN7O13S2/c1-48(2)22-32(51-31-8-4-6-28(20-31)41-39(49)40(69-24-38(59)60)42(70-41)47(65)66)15-18-55(48)71(67,68)25-26-5-3-7-30(19-26)52-43(61)27-13-16-54(17-14-27)37(58)23-50-29-9-10-33-34(21-29)46(64)56(45(33)63)35-11-12-36(57)53-44(35)62/h3-10,19-21,27,32,35,50-51H,11-18,22-25H2,1-2H3,(H,52,61)(H,59,60)(H,65,66)(H,53,57,62)/t32-,35?/m0/s1
• InChIKey: WCZFPNWRICAGBH-GYXLRUHFSA-N
• XLogP: 5.11
• TPSA: 278.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1032.55
LogP ≤ 5	5.11
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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167469873) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-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)C2CCN(C(=O)CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1.

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

The InChIKey is WCZFPNWRICAGBH-GYXLRUHFSA-N. The full InChI is InChI=1S/C48H50ClN7O13S2/c1-48(2)22-32(51-31-8-4-6-28(20-31)41-39(49)40(69-24-38(59)60)42(70-41)47(65)66)15-18-55(48)71(67,68)25-26-5-3-7-30(19-26)52-43(61)27-13-16-54(17-14-27)37(58)23-50-29-9-10-33-34(21-29)46(64)56(45(33)63)35-11-12-36(57)53-44(35)62/h3-10,19-21,27,32,35,50-51H,11-18,22-25H2,1-2H3,(H,52,61)(H,59,60)(H,65,66)(H,53,57,62)/t32-,35?/m0/s1.

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

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1032.55 g/mol, XLogP of 5.11, 16 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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetyl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167469873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).