4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid

C24H38N6O6 — CID 22566353

About 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid

4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid (PubChem CID 22566353) has the molecular formula C24H38N6O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 22566353
• Molecular Formula: C24H38N6O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.29
• IUPAC Name: 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid
• SMILES: CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C(=O)O)CC1)N1CCOCC1
• InChI: InChI=1S/C24H38N6O6/c1-2-36-22(32)27-21(29-12-14-35-15-13-29)26-19(16-18-6-4-3-5-7-18)20(31)28-24(17-25)8-10-30(11-9-24)23(33)34/h18-19H,2-16H2,1H3,(H,28,31)(H,33,34)(H,26,27,32)
• InChIKey: QSAXUNNZCRIXPL-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 156.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid (CID 22566353) is 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid is CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C(=O)O)CC1)N1CCOCC1.

What is the InChIKey of 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid?

The InChIKey is QSAXUNNZCRIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O6/c1-2-36-22(32)27-21(29-12-14-35-15-13-29)26-19(16-18-6-4-3-5-7-18)20(31)28-24(17-25)8-10-30(11-9-24)23(33)34/h18-19H,2-16H2,1H3,(H,28,31)(H,33,34)(H,26,27,32).

What are the key properties of 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid?

4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 22566353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).