N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane

C31H55N5O5 — CID 143354705

About N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane

N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane (PubChem CID 143354705) has the molecular formula C31H55N5O5 and a molecular weight of 577.81 g/mol. Its IUPAC name is N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane.

Molecular Properties

• Compound Name: N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane
• PubChem CID: 143354705
• Molecular Formula: C31H55N5O5
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.42
• IUPAC Name: N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane
• SMILES: C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)CCCCN(C)C(=O)C(NC(=O)NCC)C1CCCCC1.CCC
• InChI: InChI=1S/C28H47N5O5.C3H8/c1-5-8-17-22(25(35)26(36)30-19-9-6-2)31-23(34)18-13-14-20-33(4)27(37)24(32-28(38)29-7-3)21-15-11-10-12-16-21;1-3-2/h5-6,21-22,24H,1-2,7-20H2,3-4H3,(H,30,36)(H,31,34)(H2,29,32,38);3H2,1-2H3
• InChIKey: HEKWAWFGADCXHC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	4.01
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane?

The IUPAC name of N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane (CID 143354705) is N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane.

What is the SMILES notation for N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane?

The canonical SMILES for N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane is C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)CCCCN(C)C(=O)C(NC(=O)NCC)C1CCCCC1.CCC.

What is the InChIKey of N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane?

The InChIKey is HEKWAWFGADCXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O5.C3H8/c1-5-8-17-22(25(35)26(36)30-19-9-6-2)31-23(34)18-13-14-20-33(4)27(37)24(32-28(38)29-7-3)21-15-11-10-12-16-21;1-3-2/h5-6,21-22,24H,1-2,7-20H2,3-4H3,(H,30,36)(H,31,34)(H2,29,32,38);3H2,1-2H3.

What are the key properties of N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane?

N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane has a molecular weight of 577.81 g/mol, XLogP of 4.01, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-enyl-3-[5-[[2-cyclohexyl-2-(ethylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxohept-6-enamide;propane is sourced from PubChem (CID 143354705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).