[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate

C28H33ClN8O3 — CID 46851584

About [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate (PubChem CID 46851584) has the molecular formula C28H33ClN8O3 and a molecular weight of 565.08 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate
• PubChem CID: 46851584
• Molecular Formula: C28H33ClN8O3
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.24
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate
• SMILES: CCCCc1nc(Cl)c(COC(=O)[C@H](CC(N)=O)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H33ClN8O3/c1-4-5-10-25-31-26(29)23(17-40-28(39)22(36(2)3)15-24(30)38)37(25)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)27-32-34-35-33-27/h6-9,11-14,22H,4-5,10,15-17H2,1-3H3,(H2,30,38)(H,32,33,34,35)/t22-/m0/s1
• InChIKey: CSBHTUQAVXNIIN-QFIPXVFZSA-N
• XLogP: 3.62
• TPSA: 144.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate?

The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate (CID 46851584) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate.

What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate?

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

What is the InChIKey of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate?

The InChIKey is CSBHTUQAVXNIIN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33ClN8O3/c1-4-5-10-25-31-26(29)23(17-40-28(39)22(36(2)3)15-24(30)38)37(25)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)27-32-34-35-33-27/h6-9,11-14,22H,4-5,10,15-17H2,1-3H3,(H2,30,38)(H,32,33,34,35)/t22-/m0/s1.

What are the key properties of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate?

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate has a molecular weight of 565.08 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate is sourced from PubChem (CID 46851584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).