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

C48H50N8O11S — CID 177123652

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

4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid (PubChem CID 177123652) has the molecular formula C48H50N8O11S and a molecular weight of 947.04 g/mol. Its IUPAC name is 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid
• PubChem CID: 177123652
• Molecular Formula: C48H50N8O11S
• Molecular Weight: 947.04 g/mol
• Exact Mass: 946.33
• IUPAC Name: 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid
• SMILES: CC1(C)CC(Nc2cccc(-c3nc(OCC(=O)O)c(C(=O)O)[nH]3)c2)CCN1S(=O)(=O)Cc1cccc(NC(=O)N2CCC(c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)c1
• InChI: InChI=1S/C48H50N8O11S/c1-48(2)24-32(49-31-9-4-7-29(23-31)42-52-41(46(62)63)44(53-42)67-25-39(58)59)18-21-55(48)68(65,66)26-27-6-3-8-30(22-27)50-47(64)54-19-16-28(17-20-54)33-12-13-36-40-34(33)10-5-11-35(40)45(61)56(36)37-14-15-38(57)51-43(37)60/h3-13,22-23,28,32,37,49H,14-21,24-26H2,1-2H3,(H,50,64)(H,52,53)(H,58,59)(H,62,63)(H,51,57,60)
• InChIKey: BJOWZBXMXZJDGD-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 260.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	947.04
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid?

The IUPAC name of 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid (CID 177123652) is 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid.

What is the SMILES notation for 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid?

The canonical SMILES for 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid is CC1(C)CC(Nc2cccc(-c3nc(OCC(=O)O)c(C(=O)O)[nH]3)c2)CCN1S(=O)(=O)Cc1cccc(NC(=O)N2CCC(c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)c1.

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

The InChIKey is BJOWZBXMXZJDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N8O11S/c1-48(2)24-32(49-31-9-4-7-29(23-31)42-52-41(46(62)63)44(53-42)67-25-39(58)59)18-21-55(48)68(65,66)26-27-6-3-8-30(22-27)50-47(64)54-19-16-28(17-20-54)33-12-13-36-40-34(33)10-5-11-35(40)45(61)56(36)37-14-15-38(57)51-43(37)60/h3-13,22-23,28,32,37,49H,14-21,24-26H2,1-2H3,(H,50,64)(H,52,53)(H,58,59)(H,62,63)(H,51,57,60).

What are the key properties of 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid?

4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 947.04 g/mol, XLogP of 5.75, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(carboxymethoxy)-2-[3-[[1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 177123652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).