[4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid

C43H57FN6O7S2 — CID 170329688

About [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid

[4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid (PubChem CID 170329688) has the molecular formula C43H57FN6O7S2 and a molecular weight of 853.10 g/mol. Its IUPAC name is [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid
• PubChem CID: 170329688
• Molecular Formula: C43H57FN6O7S2
• Molecular Weight: 853.10 g/mol
• Exact Mass: 852.37
• IUPAC Name: [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCC2CCN(CCC(CSc3ccccc3)NC(=O)O)CC2)c1
• InChI: InChI=1S/C43H57FN6O7S2/c1-27-36(59-26-46-27)29-10-11-30(22-45-38(52)34-21-32(51)23-50(34)39(53)37(42(2,3)4)48-40(54)43(44)15-16-43)35(20-29)57-24-28-12-17-49(18-13-28)19-14-31(47-41(55)56)25-58-33-8-6-5-7-9-33/h5-11,20,26,28,31-32,34,37,47,51H,12-19,21-25H2,1-4H3,(H,45,52)(H,48,54)(H,55,56)/t31?,32-,34+,37?/m1/s1
• InChIKey: RGEFKOOOAPMGDG-WDUOKBOQSA-N
• XLogP: 5.64
• TPSA: 173.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.10
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid?

The IUPAC name of [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid (CID 170329688) is [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid.

What is the SMILES notation for [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid?

The canonical SMILES for [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCC2CCN(CCC(CSc3ccccc3)NC(=O)O)CC2)c1.

What is the InChIKey of [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid?

The InChIKey is RGEFKOOOAPMGDG-WDUOKBOQSA-N. The full InChI is InChI=1S/C43H57FN6O7S2/c1-27-36(59-26-46-27)29-10-11-30(22-45-38(52)34-21-32(51)23-50(34)39(53)37(42(2,3)4)48-40(54)43(44)15-16-43)35(20-29)57-24-28-12-17-49(18-13-28)19-14-31(47-41(55)56)25-58-33-8-6-5-7-9-33/h5-11,20,26,28,31-32,34,37,47,51H,12-19,21-25H2,1-4H3,(H,45,52)(H,48,54)(H,55,56)/t31?,32-,34+,37?/m1/s1.

What are the key properties of [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid?

[4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid has a molecular weight of 853.10 g/mol, XLogP of 5.64, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid is sourced from PubChem (CID 170329688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).