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

C45H47N11O11S2 — CID 170359841

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

N-[2-[[4-[3-[2-[[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 170359841) has the molecular formula C45H47N11O11S2 and a molecular weight of 982.07 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-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-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 170359841
• Molecular Formula: C45H47N11O11S2
• Molecular Weight: 982.07 g/mol
• Exact Mass: 981.29
• IUPAC Name: N-[2-[[4-[3-[2-[[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: CN(CCNC(=O)COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CCNC(=O)CN(C)c1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)ccn1
• InChI: InChI=1S/C45H47N11O11S2/c1-53(18-15-48-40(60)25-67-31-7-8-32-33(21-31)44(64)56(43(32)63)35-9-10-37(57)51-42(35)62)17-14-47-39(59)24-54(2)36-20-28(11-13-46-36)27-5-4-6-29(19-27)34-26-68-45(50-34)52-38(58)22-49-41(61)30-12-16-55(23-30)69(3,65)66/h4-8,11-13,16,19-21,23,26,35H,9-10,14-15,17-18,22,24-25H2,1-3H3,(H,47,59)(H,48,60)(H,49,61)(H,50,52,58)(H,51,57,62)
• InChIKey: GHXIAWKACBREJR-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 280.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.07
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-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-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (CID 170359841) is N-[2-[[4-[3-[2-[[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-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-[[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-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-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is CN(CCNC(=O)COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CCNC(=O)CN(C)c1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)ccn1.

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

The InChIKey is GHXIAWKACBREJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N11O11S2/c1-53(18-15-48-40(60)25-67-31-7-8-32-33(21-31)44(64)56(43(32)63)35-9-10-37(57)51-42(35)62)17-14-47-39(59)24-54(2)36-20-28(11-13-46-36)27-5-4-6-29(19-27)34-26-68-45(50-34)52-38(58)22-49-41(61)30-12-16-55(23-30)69(3,65)66/h4-8,11-13,16,19-21,23,26,35H,9-10,14-15,17-18,22,24-25H2,1-3H3,(H,47,59)(H,48,60)(H,49,61)(H,50,52,58)(H,51,57,62).

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

N-[2-[[4-[3-[2-[[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 982.07 g/mol, XLogP of 0.93, 20 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-5-yl]oxyacetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 170359841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).