(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium

C25H36N4O2SY-2 — CID 170703865

About (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium

(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium (PubChem CID 170703865) has the molecular formula C25H36N4O2SY-2 and a molecular weight of 545.56 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium.

Molecular Properties

• Compound Name: (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium
• PubChem CID: 170703865
• Molecular Formula: C25H36N4O2SY-2
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.16
• IUPAC Name: (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1.[CH2-]C([CH2-])N.[Y]
• InChI: InChI=1S/C22H29N3O2S.C3H7N.Y/c1-15-20(28-14-24-15)17-9-7-16(8-10-17)13-23-21(27)18-6-5-11-25(18)19(26)12-22(2,3)4;1-3(2)4;/h7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,27);3H,1-2,4H2;/q;-2;/t18-;;/m0../s1
• InChIKey: DQMZYNMYLYJFEC-NTEVMMBTSA-N
• XLogP: 4.14
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium?

The IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium (CID 170703865) is (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium.

What is the SMILES notation for (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium?

The canonical SMILES for (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1.[CH2-]C([CH2-])N.[Y].

What is the InChIKey of (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium?

The InChIKey is DQMZYNMYLYJFEC-NTEVMMBTSA-N. The full InChI is InChI=1S/C22H29N3O2S.C3H7N.Y/c1-15-20(28-14-24-15)17-9-7-16(8-10-17)13-23-21(27)18-6-5-11-25(18)19(26)12-22(2,3)4;1-3(2)4;/h7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,27);3H,1-2,4H2;/q;-2;/t18-;;/m0../s1.

What are the key properties of (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium?

(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium has a molecular weight of 545.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium is sourced from PubChem (CID 170703865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).