(2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C34H48N4O3S — CID 167192806

About (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167192806) has the molecular formula C34H48N4O3S and a molecular weight of 592.85 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167192806
• Molecular Formula: C34H48N4O3S
• Molecular Weight: 592.85 g/mol
• Exact Mass: 592.34
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C#CCC(C)(C)CC(C)(C)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C34H48N4O3S/c1-10-17-33(6,7)21-34(8,9)19-27(39)37-29(32(3,4)5)31(41)38-18-11-12-26(38)30(40)35-20-24-13-15-25(16-14-24)28-23(2)36-22-42-28/h1,13-16,22,26,29H,11-12,17-21H2,2-9H3,(H,35,40)(H,37,39)/t26-,29+/m0/s1
• InChIKey: UJQYSNOVDYYNFT-LITSAYRRSA-N
• XLogP: 6.11
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.85
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167192806) is (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C#CCC(C)(C)CC(C)(C)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UJQYSNOVDYYNFT-LITSAYRRSA-N. The full InChI is InChI=1S/C34H48N4O3S/c1-10-17-33(6,7)21-34(8,9)19-27(39)37-29(32(3,4)5)31(41)38-18-11-12-26(38)30(40)35-20-24-13-15-25(16-14-24)28-23(2)36-22-42-28/h1,13-16,22,26,29H,11-12,17-21H2,2-9H3,(H,35,40)(H,37,39)/t26-,29+/m0/s1.

What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 592.85 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3,3-dimethyl-2-(3,3,5,5-tetramethyloct-7-ynoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167192806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).