(2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid

C37H47N7O6 — CID 155024822

About (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid

(2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid (PubChem CID 155024822) has the molecular formula C37H47N7O6 and a molecular weight of 685.83 g/mol. Its IUPAC name is (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
• PubChem CID: 155024822
• Molecular Formula: C37H47N7O6
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.36
• IUPAC Name: (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@H](C2CCCCC2)N(C=O)c2ccnn2C)cc1)C(=O)N1CCN(C(=O)O)[C@H](Cc2ccccc2)C1
• InChI: InChI=1S/C37H47N7O6/c1-3-32(46)40-31(36(48)42-20-21-43(37(49)50)30(24-42)22-26-10-6-4-7-11-26)23-27-14-16-29(17-15-27)39-35(47)34(28-12-8-5-9-13-28)44(25-45)33-18-19-38-41(33)2/h4,6-7,10-11,14-19,25,28,30-31,34H,3,5,8-9,12-13,20-24H2,1-2H3,(H,39,47)(H,40,46)(H,49,50)/t30-,31-,34+/m1/s1
• InChIKey: XJWQKVYQEVHNHN-PSUXHBTPSA-N
• XLogP: 3.84
• TPSA: 157.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid?

The IUPAC name of (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid (CID 155024822) is (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid?

The canonical SMILES for (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@H](C2CCCCC2)N(C=O)c2ccnn2C)cc1)C(=O)N1CCN(C(=O)O)[C@H](Cc2ccccc2)C1.

What is the InChIKey of (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid?

The InChIKey is XJWQKVYQEVHNHN-PSUXHBTPSA-N. The full InChI is InChI=1S/C37H47N7O6/c1-3-32(46)40-31(36(48)42-20-21-43(37(49)50)30(24-42)22-26-10-6-4-7-11-26)23-27-14-16-29(17-15-27)39-35(47)34(28-12-8-5-9-13-28)44(25-45)33-18-19-38-41(33)2/h4,6-7,10-11,14-19,25,28,30-31,34H,3,5,8-9,12-13,20-24H2,1-2H3,(H,39,47)(H,40,46)(H,49,50)/t30-,31-,34+/m1/s1.

What are the key properties of (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid?

(2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid has a molecular weight of 685.83 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155024822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).