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

C29H35ClN8O3 — CID 46851739

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

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(dimethylamino)-5-oxopentanoate (PubChem CID 46851739) has the molecular formula C29H35ClN8O3 and a molecular weight of 579.11 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)-5-amino-2-(dimethylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(dimethylamino)-5-oxopentanoate
• PubChem CID: 46851739
• Molecular Formula: C29H35ClN8O3
• Molecular Weight: 579.11 g/mol
• Exact Mass: 578.25
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(dimethylamino)-5-oxopentanoate
• SMILES: CCCCc1nc(Cl)c(COC(=O)[C@H](CCC(N)=O)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H35ClN8O3/c1-4-5-10-26-32-27(30)24(18-41-29(40)23(37(2)3)15-16-25(31)39)38(26)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)28-33-35-36-34-28/h6-9,11-14,23H,4-5,10,15-18H2,1-3H3,(H2,31,39)(H,33,34,35,36)/t23-/m0/s1
• InChIKey: NBAZPBMMFICAEU-QHCPKHFHSA-N
• XLogP: 4.01
• TPSA: 144.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.11
LogP ≤ 5	4.01
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)-5-amino-2-(dimethylamino)-5-oxopentanoate?

The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(dimethylamino)-5-oxopentanoate (CID 46851739) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(dimethylamino)-5-oxopentanoate.

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)-5-amino-2-(dimethylamino)-5-oxopentanoate?

The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(dimethylamino)-5-oxopentanoate is CCCCc1nc(Cl)c(COC(=O)[C@H](CCC(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)-5-amino-2-(dimethylamino)-5-oxopentanoate?

The InChIKey is NBAZPBMMFICAEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35ClN8O3/c1-4-5-10-26-32-27(30)24(18-41-29(40)23(37(2)3)15-16-25(31)39)38(26)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)28-33-35-36-34-28/h6-9,11-14,23H,4-5,10,15-18H2,1-3H3,(H2,31,39)(H,33,34,35,36)/t23-/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)-5-amino-2-(dimethylamino)-5-oxopentanoate?

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(dimethylamino)-5-oxopentanoate has a molecular weight of 579.11 g/mol, XLogP of 4.01, 14 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)-5-amino-2-(dimethylamino)-5-oxopentanoate is sourced from PubChem (CID 46851739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).