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

C32H48ClN5O5S — CID 155292746

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

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 155292746) has the molecular formula C32H48ClN5O5S and a molecular weight of 650.29 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 155292746
• Molecular Formula: C32H48ClN5O5S
• Molecular Weight: 650.29 g/mol
• Exact Mass: 649.31
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOC2CCNCC2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C32H47N5O5S.ClH/c1-21-28(43-20-35-21)23-10-8-22(9-11-23)18-34-30(40)26-17-24(38)19-37(26)31(41)29(32(2,3)4)36-27(39)7-5-6-16-42-25-12-14-33-15-13-25;/h8-11,20,24-26,29,33,38H,5-7,12-19H2,1-4H3,(H,34,40)(H,36,39);1H/t24-,26+,29-;/m1./s1
• InChIKey: XYTFZVHSRPXMIX-FXMYLOMGSA-N
• XLogP: 3.59
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.29
LogP ≤ 5	3.59
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-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 155292746) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

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

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOC2CCNCC2)C(C)(C)C)cc1.Cl.

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

The InChIKey is XYTFZVHSRPXMIX-FXMYLOMGSA-N. The full InChI is InChI=1S/C32H47N5O5S.ClH/c1-21-28(43-20-35-21)23-10-8-22(9-11-23)18-34-30(40)26-17-24(38)19-37(26)31(41)29(32(2,3)4)36-27(39)7-5-6-16-42-25-12-14-33-15-13-25;/h8-11,20,24-26,29,33,38H,5-7,12-19H2,1-4H3,(H,34,40)(H,36,39);1H/t24-,26+,29-;/m1./s1.

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

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 650.29 g/mol, XLogP of 3.59, 12 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-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 155292746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).