methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate

C27H32ClN7O3 — CID 91409839

About methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate

methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate (PubChem CID 91409839) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate.

Molecular Properties

• Compound Name: methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate
• PubChem CID: 91409839
• Molecular Formula: C27H32ClN7O3
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.23
• IUPAC Name: methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate
• SMILES: CCCCc1nc(Cl)c(C(NC)(C(=O)OC)[C@H](C)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H32ClN7O3/c1-5-6-11-22-30-24(28)23(27(29-3,17(2)36)26(37)38-4)35(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-31-33-34-32-25/h7-10,12-15,17,29,36H,5-6,11,16H2,1-4H3,(H,31,32,33,34)/t17-,27?/m0/s1
• InChIKey: UQYRNODNQJKKQD-OIGLVOGNSA-N
• XLogP: 3.74
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate (CID 91409839) is methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate.

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

The canonical SMILES for methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate is CCCCc1nc(Cl)c(C(NC)(C(=O)OC)[C@H](C)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is UQYRNODNQJKKQD-OIGLVOGNSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-5-6-11-22-30-24(28)23(27(29-3,17(2)36)26(37)38-4)35(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-31-33-34-32-25/h7-10,12-15,17,29,36H,5-6,11,16H2,1-4H3,(H,31,32,33,34)/t17-,27?/m0/s1.

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

methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate has a molecular weight of 538.05 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate is sourced from PubChem (CID 91409839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).