1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid

C32H44N8O5 — CID 177224355

About 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid

1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid (PubChem CID 177224355) has the molecular formula C32H44N8O5 and a molecular weight of 620.76 g/mol. Its IUPAC name is 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 177224355
• Molecular Formula: C32H44N8O5
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.34
• IUPAC Name: 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid
• SMILES: CCn1nccc1-c1ccc([C@H](CN2CCC(C(=O)O)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C)nn2)cc1
• InChI: InChI=1S/C32H44N8O5/c1-5-39-27(10-13-33-39)23-8-6-22(7-9-23)26(19-37-14-11-24(12-15-37)32(44)45)34-30(42)28-16-25(41)18-38(28)31(43)29(20(2)3)40-17-21(4)35-36-40/h6-10,13,17,20,24-26,28-29,41H,5,11-12,14-16,18-19H2,1-4H3,(H,34,42)(H,44,45)/t25-,26+,28+,29+/m1/s1
• InChIKey: KMDSZNSJJKINMV-JMZGFNRRSA-N
• XLogP: 2.28
• TPSA: 158.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid (CID 177224355) is 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid is CCn1nccc1-c1ccc([C@H](CN2CCC(C(=O)O)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C)nn2)cc1.

What is the InChIKey of 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid?

The InChIKey is KMDSZNSJJKINMV-JMZGFNRRSA-N. The full InChI is InChI=1S/C32H44N8O5/c1-5-39-27(10-13-33-39)23-8-6-22(7-9-23)26(19-37-14-11-24(12-15-37)32(44)45)34-30(42)28-16-25(41)18-38(28)31(43)29(20(2)3)40-17-21(4)35-36-40/h6-10,13,17,20,24-26,28-29,41H,5,11-12,14-16,18-19H2,1-4H3,(H,34,42)(H,44,45)/t25-,26+,28+,29+/m1/s1.

What are the key properties of 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid?

1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid has a molecular weight of 620.76 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 177224355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).