1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H64N8O8S — CID 167117381

About 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167117381) has the molecular formula C51H64N8O8S and a molecular weight of 949.19 g/mol. Its IUPAC name is 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167117381
• Molecular Formula: C51H64N8O8S
• Molecular Weight: 949.19 g/mol
• Exact Mass: 948.46
• IUPAC Name: 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCOc1cc(CN2C(=O)c3cccc(NC(=O)CCCCN4CCN(CC(=O)NC(C(=O)N5CCCC5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)c3C2=O)ccc1OC
• InChI: InChI=1S/C51H64N8O8S/c1-7-67-41-28-35(18-21-40(41)66-6)30-59-48(63)37-12-10-13-38(44(37)49(59)64)54-42(60)15-8-9-22-56-24-26-57(27-25-56)31-43(61)55-46(51(3,4)5)50(65)58-23-11-14-39(58)47(62)52-29-34-16-19-36(20-17-34)45-33(2)53-32-68-45/h10,12-13,16-21,28,32,39,46H,7-9,11,14-15,22-27,29-31H2,1-6H3,(H,52,62)(H,54,60)(H,55,61)
• InChIKey: DWOVCZLITMOSNX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 182.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.19
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167117381) is 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCOc1cc(CN2C(=O)c3cccc(NC(=O)CCCCN4CCN(CC(=O)NC(C(=O)N5CCCC5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)c3C2=O)ccc1OC.

What is the InChIKey of 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DWOVCZLITMOSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N8O8S/c1-7-67-41-28-35(18-21-40(41)66-6)30-59-48(63)37-12-10-13-38(44(37)49(59)64)54-42(60)15-8-9-22-56-24-26-57(27-25-56)31-43(61)55-46(51(3,4)5)50(65)58-23-11-14-39(58)47(62)52-29-34-16-19-36(20-17-34)45-33(2)53-32-68-45/h10,12-13,16-21,28,32,39,46H,7-9,11,14-15,22-27,29-31H2,1-6H3,(H,52,62)(H,54,60)(H,55,61).

What are the key properties of 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 949.19 g/mol, XLogP of 5.89, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167117381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).