(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C36H49N7O5S — CID 171322957

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]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-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171322957) has the molecular formula C36H49N7O5S and a molecular weight of 691.90 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]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-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171322957
• Molecular Formula: C36H49N7O5S
• Molecular Weight: 691.90 g/mol
• Exact Mass: 691.35
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]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)Cc2ccc(OCCCN3CCNCC3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C36H49N7O5S/c1-24-32(49-23-40-24)27-9-6-25(7-10-27)20-39-34(46)29-19-28(44)22-43(29)35(47)33(36(2,3)4)41-30(45)18-26-8-11-31(38-21-26)48-17-5-14-42-15-12-37-13-16-42/h6-11,21,23,28-29,33,37,44H,5,12-20,22H2,1-4H3,(H,39,46)(H,41,45)/t28-,29+,33-/m1/s1
• InChIKey: GSCVJKRAGPPTBH-ZLWRCJDJSA-N
• XLogP: 2.54
• TPSA: 149.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.90
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]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-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171322957) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]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-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]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-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]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)Cc2ccc(OCCCN3CCNCC3)nc2)C(C)(C)C)cc1.

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

The InChIKey is GSCVJKRAGPPTBH-ZLWRCJDJSA-N. The full InChI is InChI=1S/C36H49N7O5S/c1-24-32(49-23-40-24)27-9-6-25(7-10-27)20-39-34(46)29-19-28(44)22-43(29)35(47)33(36(2,3)4)41-30(45)18-26-8-11-31(38-21-26)48-17-5-14-42-15-12-37-13-16-42/h6-11,21,23,28-29,33,37,44H,5,12-20,22H2,1-4H3,(H,39,46)(H,41,45)/t28-,29+,33-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]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-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 691.90 g/mol, XLogP of 2.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[6-(3-piperazin-1-ylpropoxy)-3-pyridinyl]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171322957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).