(4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide

C30H37N5O5S — CID 157028618

About (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide (PubChem CID 157028618) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide
• PubChem CID: 157028618
• Molecular Formula: C30H37N5O5S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.25
• IUPAC Name: (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)C[C@H](NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C30H37N5O5S/c1-17(36)12-22(19-6-8-20(9-7-19)24-18(2)32-16-41-24)33-26(38)23-13-21(37)14-35(23)27(39)25(29(3,4)5)34-28(40)30(15-31)10-11-30/h6-9,16,21-23,25,37H,10-14H2,1-5H3,(H,33,38)(H,34,40)/t21-,22+,23?,25-/m1/s1
• InChIKey: ZLBAGHGMQOLBPY-KMBIXFLUSA-N
• XLogP: 3.05
• TPSA: 152.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide (CID 157028618) is (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide is CC(=O)C[C@H](NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1.

What is the InChIKey of (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide?

The InChIKey is ZLBAGHGMQOLBPY-KMBIXFLUSA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-17(36)12-22(19-6-8-20(9-7-19)24-18(2)32-16-41-24)33-26(38)23-13-21(37)14-35(23)27(39)25(29(3,4)5)34-28(40)30(15-31)10-11-30/h6-9,16,21-23,25,37H,10-14H2,1-5H3,(H,33,38)(H,34,40)/t21-,22+,23?,25-/m1/s1.

What are the key properties of (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide?

(4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide has a molecular weight of 579.72 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157028618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).