(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide

C22H32N4O4S — CID 167191631

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide (PubChem CID 167191631) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
• PubChem CID: 167191631
• Molecular Formula: C22H32N4O4S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.21
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc1ccc(C2=C(C)NCS2)cc1)C(C)(C)C
• InChI: InChI=1S/C22H32N4O4S/c1-13-18(31-12-24-13)14-6-8-16(9-7-14)30-25-20(28)17-10-15(27)11-26(17)21(29)19(23-5)22(2,3)4/h6-9,15,17,19,23-24,27H,10-12H2,1-5H3,(H,25,28)/t15-,17+,19-/m1/s1
• InChIKey: ZSYIWHSQIYLXAF-HHXXYDBFSA-N
• XLogP: 1.67
• TPSA: 102.93 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	448.59
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide (CID 167191631) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide is CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc1ccc(C2=C(C)NCS2)cc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide?

The InChIKey is ZSYIWHSQIYLXAF-HHXXYDBFSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-13-18(31-12-24-13)14-6-8-16(9-7-14)30-25-20(28)17-10-15(27)11-26(17)21(29)19(23-5)22(2,3)4/h6-9,15,17,19,23-24,27H,10-12H2,1-5H3,(H,25,28)/t15-,17+,19-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 1.67, 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-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167191631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).