4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid

C44H48ClN7O5 — CID 144941455

About 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 144941455) has the molecular formula C44H48ClN7O5 and a molecular weight of 790.37 g/mol. Its IUPAC name is 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 144941455
• Molecular Formula: C44H48ClN7O5
• Molecular Weight: 790.37 g/mol
• Exact Mass: 789.34
• IUPAC Name: 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCc1nc(Cl)c(COC(=O)C(C)C[C@@H](Cc2ccc(C3=CCCC=C3)cc2)NC(=O)CCC(=O)O)n1Cc1ccc(-c2ccccc2)cc1-c1nn[nH]n1
• InChI: InChI=1S/C44H48ClN7O5/c1-3-4-15-39-47-42(45)38(52(39)27-35-21-20-34(32-13-9-6-10-14-32)26-37(35)43-48-50-51-49-43)28-57-44(56)29(2)24-36(46-40(53)22-23-41(54)55)25-30-16-18-33(19-17-30)31-11-7-5-8-12-31/h6-7,9-14,16-21,26,29,36H,3-5,8,15,22-25,27-28H2,1-2H3,(H,46,53)(H,54,55)(H,48,49,50,51)/t29?,36-/m0/s1
• InChIKey: GZUSITXUNOMQLR-RDFKHQOOSA-N
• XLogP: 8.17
• TPSA: 164.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.37
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 144941455) is 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCCCc1nc(Cl)c(COC(=O)C(C)C[C@@H](Cc2ccc(C3=CCCC=C3)cc2)NC(=O)CCC(=O)O)n1Cc1ccc(-c2ccccc2)cc1-c1nn[nH]n1.

What is the InChIKey of 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is GZUSITXUNOMQLR-RDFKHQOOSA-N. The full InChI is InChI=1S/C44H48ClN7O5/c1-3-4-15-39-47-42(45)38(52(39)27-35-21-20-34(32-13-9-6-10-14-32)26-37(35)43-48-50-51-49-43)28-57-44(56)29(2)24-36(46-40(53)22-23-41(54)55)25-30-16-18-33(19-17-30)31-11-7-5-8-12-31/h6-7,9-14,16-21,26,29,36H,3-5,8,15,22-25,27-28H2,1-2H3,(H,46,53)(H,54,55)(H,48,49,50,51)/t29?,36-/m0/s1.

What are the key properties of 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 790.37 g/mol, XLogP of 8.17, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-5-[[2-butyl-5-chloro-3-[[4-phenyl-2-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxy]-1-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 144941455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).