tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate

C40H57N5O8S — CID 142452666

About tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate

tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate (PubChem CID 142452666) has the molecular formula C40H57N5O8S and a molecular weight of 767.99 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate
• PubChem CID: 142452666
• Molecular Formula: C40H57N5O8S
• Molecular Weight: 767.99 g/mol
• Exact Mass: 767.39
• IUPAC Name: tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(OC(C)(C)COC(C)(C)CC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C40H57N5O8S/c1-24-31(54-23-43-24)25-12-13-26(29(16-25)52-39(10,11)22-51-38(8,9)18-30(47)53-37(5,6)7)19-42-33(48)28-17-27(46)20-45(28)34(49)32(36(2,3)4)44-35(50)40(21-41)14-15-40/h12-13,16,23,27-28,32,46H,14-15,17-20,22H2,1-11H3,(H,42,48)(H,44,50)/t27-,28+,32-/m1/s1
• InChIKey: KXLWAQIXBFQVSQ-BJUSWJRTSA-N
• XLogP: 5.22
• TPSA: 180.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.99
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate?

The IUPAC name of tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate (CID 142452666) is tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(OC(C)(C)COC(C)(C)CC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate?

The InChIKey is KXLWAQIXBFQVSQ-BJUSWJRTSA-N. The full InChI is InChI=1S/C40H57N5O8S/c1-24-31(54-23-43-24)25-12-13-26(29(16-25)52-39(10,11)22-51-38(8,9)18-30(47)53-37(5,6)7)19-42-33(48)28-17-27(46)20-45(28)34(49)32(36(2,3)4)44-35(50)40(21-41)14-15-40/h12-13,16,23,27-28,32,46H,14-15,17-20,22H2,1-11H3,(H,42,48)(H,44,50)/t27-,28+,32-/m1/s1.

What are the key properties of tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate?

tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate has a molecular weight of 767.99 g/mol, XLogP of 5.22, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate is sourced from PubChem (CID 142452666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).