1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate

C30H36ClN7O4 — CID 46851897

About 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate

1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate (PubChem CID 46851897) has the molecular formula C30H36ClN7O4 and a molecular weight of 594.12 g/mol. Its IUPAC name is 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate.

Molecular Properties

• Compound Name: 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate
• PubChem CID: 46851897
• Molecular Formula: C30H36ClN7O4
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.25
• IUPAC Name: 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate
• SMILES: CCCCc1nc(Cl)c(COC(=O)[C@@H](CCC(=O)OC)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H36ClN7O4/c1-5-6-11-26-32-28(31)25(19-42-30(40)24(37(2)3)16-17-27(39)41-4)38(26)18-20-12-14-21(15-13-20)22-9-7-8-10-23(22)29-33-35-36-34-29/h7-10,12-15,24H,5-6,11,16-19H2,1-4H3,(H,33,34,35,36)/t24-/m1/s1
• InChIKey: VVFMDZBOVCFOKG-XMMPIXPASA-N
• XLogP: 4.70
• TPSA: 128.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate?

The IUPAC name of 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate (CID 46851897) is 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate.

What is the SMILES notation for 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate?

The canonical SMILES for 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate is CCCCc1nc(Cl)c(COC(=O)[C@@H](CCC(=O)OC)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate?

The InChIKey is VVFMDZBOVCFOKG-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36ClN7O4/c1-5-6-11-26-32-28(31)25(19-42-30(40)24(37(2)3)16-17-27(39)41-4)38(26)18-20-12-14-21(15-13-20)22-9-7-8-10-23(22)29-33-35-36-34-29/h7-10,12-15,24H,5-6,11,16-19H2,1-4H3,(H,33,34,35,36)/t24-/m1/s1.

What are the key properties of 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate?

1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate has a molecular weight of 594.12 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate is sourced from PubChem (CID 46851897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).