(2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C33H49N5O5S — CID 155292749

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155292749) has the molecular formula C33H49N5O5S and a molecular weight of 627.85 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155292749
• Molecular Formula: C33H49N5O5S
• Molecular Weight: 627.85 g/mol
• Exact Mass: 627.35
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOC2CCNCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C33H49N5O5S/c1-22-29(44-21-36-22)24-11-9-23(10-12-24)19-35-31(41)27-18-25(39)20-38(27)32(42)30(33(2,3)4)37-28(40)8-6-5-7-17-43-26-13-15-34-16-14-26/h9-12,21,25-27,30,34,39H,5-8,13-20H2,1-4H3,(H,35,41)(H,37,40)/t25-,27+,30-/m1/s1
• InChIKey: WCQXESVYCADABJ-JUFIIOIISA-N
• XLogP: 3.56
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.85
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155292749) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOC2CCNCC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WCQXESVYCADABJ-JUFIIOIISA-N. The full InChI is InChI=1S/C33H49N5O5S/c1-22-29(44-21-36-22)24-11-9-23(10-12-24)19-35-31(41)27-18-25(39)20-38(27)32(42)30(33(2,3)4)37-28(40)8-6-5-7-17-43-26-13-15-34-16-14-26/h9-12,21,25-27,30,34,39H,5-8,13-20H2,1-4H3,(H,35,41)(H,37,40)/t25-,27+,30-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 627.85 g/mol, XLogP of 3.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155292749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).