(2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C22H31N5O3S — CID 145127261

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 145127261) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 145127261
• Molecular Formula: C22H31N5O3S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.21
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cn1nccc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NS)C(C)(C)C)cc1
• InChI: InChI=1S/C22H31N5O3S/c1-22(2,3)19(25-31)21(30)27-13-16(28)11-18(27)20(29)23-12-14-5-7-15(8-6-14)17-9-10-24-26(17)4/h5-10,16,18-19,25,28,31H,11-13H2,1-4H3,(H,23,29)/t16-,18+,19-/m1/s1
• InChIKey: QXFPBNQHIKISSS-NZSAHSFTSA-N
• XLogP: 1.51
• TPSA: 99.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 145127261) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cn1nccc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NS)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QXFPBNQHIKISSS-NZSAHSFTSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-22(2,3)19(25-31)21(30)27-13-16(28)11-18(27)20(29)23-12-14-5-7-15(8-6-14)17-9-10-24-26(17)4/h5-10,16,18-19,25,28,31H,11-13H2,1-4H3,(H,23,29)/t16-,18+,19-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145127261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).