1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol

C34H60N4O5 — CID 142268385

About 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol

1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol (PubChem CID 142268385) has the molecular formula C34H60N4O5 and a molecular weight of 604.88 g/mol. Its IUPAC name is 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol
• PubChem CID: 142268385
• Molecular Formula: C34H60N4O5
• Molecular Weight: 604.88 g/mol
• Exact Mass: 604.46
• IUPAC Name: 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol
• SMILES: C#CCCNC(=O)C(=C)C(C)NC(=O)C1CCCN1C(=O)C(NC(C)=O)C1CCCCC1.C=CCC.CC(C)O.CCC
• InChI: InChI=1S/C24H36N4O4.C4H8.C3H8O.C3H8/c1-5-6-14-25-22(30)16(2)17(3)26-23(31)20-13-10-15-28(20)24(32)21(27-18(4)29)19-11-8-7-9-12-19;1-3-4-2;1-3(2)4;1-3-2/h1,17,19-21H,2,6-15H2,3-4H3,(H,25,30)(H,26,31)(H,27,29);3H,1,4H2,2H3;3-4H,1-2H3;3H2,1-2H3
• InChIKey: MJOOQAUBVNBKCF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.88
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol?

The IUPAC name of 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol (CID 142268385) is 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol.

What is the SMILES notation for 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol?

The canonical SMILES for 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol is C#CCCNC(=O)C(=C)C(C)NC(=O)C1CCCN1C(=O)C(NC(C)=O)C1CCCCC1.C=CCC.CC(C)O.CCC.

What is the InChIKey of 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol?

The InChIKey is MJOOQAUBVNBKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4.C4H8.C3H8O.C3H8/c1-5-6-14-25-22(30)16(2)17(3)26-23(31)20-13-10-15-28(20)24(32)21(27-18(4)29)19-11-8-7-9-12-19;1-3-4-2;1-3(2)4;1-3-2/h1,17,19-21H,2,6-15H2,3-4H3,(H,25,30)(H,26,31)(H,27,29);3H,1,4H2,2H3;3-4H,1-2H3;3H2,1-2H3.

What are the key properties of 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol?

1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol has a molecular weight of 604.88 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol is sourced from PubChem (CID 142268385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).