N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

C46H44N10O11S2 — CID 170359852

About N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 170359852) has the molecular formula C46H44N10O11S2 and a molecular weight of 977.05 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 170359852
• Molecular Formula: C46H44N10O11S2
• Molecular Weight: 977.05 g/mol
• Exact Mass: 976.26
• IUPAC Name: N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(N5CCN(C(=O)C6CC6CNC(=O)COc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)c3)cs2)c1
• InChI: InChI=1S/C46H44N10O11S2/c1-69(65,66)55-13-11-29(23-55)41(60)49-22-38(58)52-46-50-33(25-68-46)28-5-2-4-26(18-28)27-10-12-47-36(20-27)53-14-16-54(17-15-53)43(62)32-19-30(32)21-48-39(59)24-67-35-7-3-6-31-40(35)45(64)56(44(31)63)34-8-9-37(57)51-42(34)61/h2-7,10-13,18,20,23,25,30,32,34H,8-9,14-17,19,21-22,24H2,1H3,(H,48,59)(H,49,60)(H,50,52,58)(H,51,57,61)
• InChIKey: CBPHSFDWFNGQMM-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 268.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.05
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (CID 170359852) is N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(N5CCN(C(=O)C6CC6CNC(=O)COc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)c3)cs2)c1.

What is the InChIKey of N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is CBPHSFDWFNGQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N10O11S2/c1-69(65,66)55-13-11-29(23-55)41(60)49-22-38(58)52-46-50-33(25-68-46)28-5-2-4-26(18-28)27-10-12-47-36(20-27)53-14-16-54(17-15-53)43(62)32-19-30(32)21-48-39(59)24-67-35-7-3-6-31-40(35)45(64)56(44(31)63)34-8-9-37(57)51-42(34)61/h2-7,10-13,18,20,23,25,30,32,34H,8-9,14-17,19,21-22,24H2,1H3,(H,48,59)(H,49,60)(H,50,52,58)(H,51,57,61).

What are the key properties of N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 977.05 g/mol, XLogP of 1.73, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[2-[4-[2-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 170359852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).