N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide

C45H48N10O11S2 — CID 156819890

About N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide

N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 156819890) has the molecular formula C45H48N10O11S2 and a molecular weight of 969.07 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 156819890
• Molecular Formula: C45H48N10O11S2
• Molecular Weight: 969.07 g/mol
• Exact Mass: 968.29
• IUPAC Name: N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(N(C)CC(=O)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)c3)cs2)cn1S(C)(=O)=O
• InChI: InChI=1S/C45H48N10O11S2/c1-27-20-31(24-54(27)68(3,63)64)41(59)49-23-38(57)52-45-50-34(26-67-45)30-7-4-6-28(21-30)29-12-13-47-36(22-29)53(2)25-39(58)48-15-17-66-19-18-65-16-14-46-33-9-5-8-32-40(33)44(62)55(43(32)61)35-10-11-37(56)51-42(35)60/h4-9,12-13,20-22,24,26,35,46H,10-11,14-19,23,25H2,1-3H3,(H,48,58)(H,49,59)(H,50,52,57)(H,51,56,60)
• InChIKey: SFZXGMZBIDZKGG-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 269.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.07
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide (CID 156819890) is N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide is Cc1cc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(N(C)CC(=O)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)c3)cs2)cn1S(C)(=O)=O.

What is the InChIKey of N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is SFZXGMZBIDZKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N10O11S2/c1-27-20-31(24-54(27)68(3,63)64)41(59)49-23-38(57)52-45-50-34(26-67-45)30-7-4-6-28(21-30)29-12-13-47-36(22-29)53(2)25-39(58)48-15-17-66-19-18-65-16-14-46-33-9-5-8-32-40(33)44(62)55(43(32)61)35-10-11-37(56)51-42(35)60/h4-9,12-13,20-22,24,26,35,46H,10-11,14-19,23,25H2,1-3H3,(H,48,58)(H,49,59)(H,50,52,57)(H,51,56,60).

What are the key properties of N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide?

N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 969.07 g/mol, XLogP of 2.26, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 156819890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).