5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C30H38N6O4 — CID 19740795

About 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19740795) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 19740795
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCC(=O)n1c(C(OC)OC)c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
• InChI: InChI=1S/C30H38N6O4/c1-6-7-12-26(37)36-27(29(39-4)40-5)25(18-13-20(2)3)35(30(36)38)19-21-14-16-22(17-15-21)23-10-8-9-11-24(23)28-31-33-34-32-28/h8-11,14-17,20,29H,6-7,12-13,18-19H2,1-5H3,(H,31,32,33,34)
• InChIKey: JFWZREPUECRWTJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19740795) is 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCCC(=O)n1c(C(OC)OC)c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.

What is the InChIKey of 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The InChIKey is JFWZREPUECRWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-6-7-12-26(37)36-27(29(39-4)40-5)25(18-13-20(2)3)35(30(36)38)19-21-14-16-22(17-15-21)23-10-8-9-11-24(23)28-31-33-34-32-28/h8-11,14-17,20,29H,6-7,12-13,18-19H2,1-5H3,(H,31,32,33,34).

What are the key properties of 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 546.67 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19740795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).