3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C59H73FN12O8S — CID 146559072

About 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 146559072) has the molecular formula C59H73FN12O8S and a molecular weight of 1129.37 g/mol. Its IUPAC name is 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 146559072
• Molecular Formula: C59H73FN12O8S
• Molecular Weight: 1129.37 g/mol
• Exact Mass: 1128.54
• IUPAC Name: 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCc2ccc(C(=O)N3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)cnc5C(N)=O)cc4)CC3)cc2)c1
• InChI: InChI=1S/C59H73FN12O8S/c1-35-49(81-34-64-35)40-12-13-41(29-63-53(75)45-28-44(73)32-72(45)55(77)50(58(2,3)4)67-56(78)59(60)20-21-59)46(27-40)80-33-36-8-10-39(11-9-36)54(76)69-23-18-38(19-24-69)37-14-16-42(17-15-37)65-52-48(51(61)74)62-30-47(66-52)70-22-6-7-43(31-70)71-26-25-68(5)57(71)79/h8-17,27,30,34,38,43-45,50,55,73,77H,6-7,18-26,28-29,31-33H2,1-5H3,(H2,61,74)(H,63,75)(H,65,66)(H,67,78)/t43-,44-,45+,50-,55?/m1/s1
• InChIKey: DMAJFKYIFBTKOE-UBFUTHDYSA-N
• XLogP: 6.09
• TPSA: 252.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1129.37
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 146559072) is 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCc2ccc(C(=O)N3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)cnc5C(N)=O)cc4)CC3)cc2)c1.

What is the InChIKey of 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is DMAJFKYIFBTKOE-UBFUTHDYSA-N. The full InChI is InChI=1S/C59H73FN12O8S/c1-35-49(81-34-64-35)40-12-13-41(29-63-53(75)45-28-44(73)32-72(45)55(77)50(58(2,3)4)67-56(78)59(60)20-21-59)46(27-40)80-33-36-8-10-39(11-9-36)54(76)69-23-18-38(19-24-69)37-14-16-42(17-15-37)65-52-48(51(61)74)62-30-47(66-52)70-22-6-7-43(31-70)71-26-25-68(5)57(71)79/h8-17,27,30,34,38,43-45,50,55,73,77H,6-7,18-26,28-29,31-33H2,1-5H3,(H2,61,74)(H,63,75)(H,65,66)(H,67,78)/t43-,44-,45+,50-,55?/m1/s1.

What are the key properties of 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 1129.37 g/mol, XLogP of 6.09, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-[[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]benzoyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146559072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).