(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide

C32H43FN6O5S — CID 169229079

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

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide (PubChem CID 169229079) has the molecular formula C32H43FN6O5S and a molecular weight of 642.80 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 169229079
• Molecular Formula: C32H43FN6O5S
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.30
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)N2CCNCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C32H43FN6O5S/c1-19-26(45-18-35-19)21-7-5-20(6-8-21)23(16-25(41)38-13-11-34-12-14-38)36-28(42)24-15-22(40)17-39(24)29(43)27(31(2,3)4)37-30(44)32(33)9-10-32/h5-8,18,22-24,27,34,40H,9-17H2,1-4H3,(H,36,42)(H,37,44)/t22-,23+,24+,27-/m1/s1
• InChIKey: QAQAQHDTSIOOSA-PSELDJGJSA-N
• XLogP: 2.09
• TPSA: 143.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide (CID 169229079) is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)N2CCNCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

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

The InChIKey is QAQAQHDTSIOOSA-PSELDJGJSA-N. The full InChI is InChI=1S/C32H43FN6O5S/c1-19-26(45-18-35-19)21-7-5-20(6-8-21)23(16-25(41)38-13-11-34-12-14-38)36-28(42)24-15-22(40)17-39(24)29(43)27(31(2,3)4)37-30(44)32(33)9-10-32/h5-8,18,22-24,27,34,40H,9-17H2,1-4H3,(H,36,42)(H,37,44)/t22-,23+,24+,27-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 642.80 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169229079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).