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

C49H49ClN6O11S2 — CID 167470482

About 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]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-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167470482) has the molecular formula C49H49ClN6O11S2 and a molecular weight of 997.55 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]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-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167470482
• Molecular Formula: C49H49ClN6O11S2
• Molecular Weight: 997.55 g/mol
• Exact Mass: 996.26
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]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(c3ccc4c5c(cccc35)N(C3CCC(=O)NC3=O)C4=O)CC2)c1
• InChI: InChI=1S/C49H49ClN6O11S2/c1-49(2)24-32(51-31-9-4-7-29(23-31)43-41(50)42(67-25-39(58)59)44(68-43)48(63)64)18-21-55(49)69(65,66)26-27-6-3-8-30(22-27)52-45(60)28-16-19-54(20-17-28)35-13-12-34-40-33(35)10-5-11-36(40)56(47(34)62)37-14-15-38(57)53-46(37)61/h3-13,22-23,28,32,37,51H,14-21,24-26H2,1-2H3,(H,52,60)(H,58,59)(H,63,64)(H,53,57,61)/t32-,37?/m0/s1
• InChIKey: SFYMXUWWKDIGPY-XRRNFBIGSA-N
• XLogP: 7.19
• TPSA: 232.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.55
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	5
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-[[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]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-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167470482) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]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-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]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-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]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(c3ccc4c5c(cccc35)N(C3CCC(=O)NC3=O)C4=O)CC2)c1.

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

The InChIKey is SFYMXUWWKDIGPY-XRRNFBIGSA-N. The full InChI is InChI=1S/C49H49ClN6O11S2/c1-49(2)24-32(51-31-9-4-7-29(23-31)43-41(50)42(67-25-39(58)59)44(68-43)48(63)64)18-21-55(49)69(65,66)26-27-6-3-8-30(22-27)52-45(60)28-16-19-54(20-17-28)35-13-12-34-40-33(35)10-5-11-36(40)56(47(34)62)37-14-15-38(57)53-46(37)61/h3-13,22-23,28,32,37,51H,14-21,24-26H2,1-2H3,(H,52,60)(H,58,59)(H,63,64)(H,53,57,61)/t32-,37?/m0/s1.

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]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-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 997.55 g/mol, XLogP of 7.19, 14 rotatable bonds, 5 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-[[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]piperidine-4-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167470482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).