5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid

C25H35N3O4 — CID 78150241

About 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid

5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid (PubChem CID 78150241) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
• PubChem CID: 78150241
• Molecular Formula: C25H35N3O4
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.26
• IUPAC Name: 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
• SMILES: COc1ccc2nc(CC3CC(C(C)C)C(CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1
• InChI: InChI=1S/C25H35N3O4/c1-15(2)20-11-17(12-23-27-21-9-8-19(32-4)13-22(21)28-23)16(3)10-18(20)14-26-24(29)6-5-7-25(30)31/h8-10,13,15,17-18,20H,5-7,11-12,14H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)
• InChIKey: GQQXQVKWQKDPAQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid (CID 78150241) is 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid is COc1ccc2nc(CC3CC(C(C)C)C(CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1.

What is the InChIKey of 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid?

The InChIKey is GQQXQVKWQKDPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-15(2)20-11-17(12-23-27-21-9-8-19(32-4)13-22(21)28-23)16(3)10-18(20)14-26-24(29)6-5-7-25(30)31/h8-10,13,15,17-18,20H,5-7,11-12,14H2,1-4H3,(H,26,29)(H,27,28)(H,30,31).

What are the key properties of 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid?

5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 441.57 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 78150241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).