[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate

C26H30ClN7O2S — CID 141224834

About [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate

[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate (PubChem CID 141224834) has the molecular formula C26H30ClN7O2S and a molecular weight of 540.09 g/mol. Its IUPAC name is [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate
• PubChem CID: 141224834
• Molecular Formula: C26H30ClN7O2S
• Molecular Weight: 540.09 g/mol
• Exact Mass: 539.19
• IUPAC Name: [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate
• SMILES: CCCCc1nc(Cl)c([C@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@@H](CS)NC)[nH]1
• InChI: InChI=1S/C26H30ClN7O2S/c1-3-4-10-22-29-23(24(27)30-22)21(36-26(35)20(15-37)28-2)14-16-11-12-18(17-8-6-5-7-9-17)19(13-16)25-31-33-34-32-25/h5-9,11-13,20-21,28,37H,3-4,10,14-15H2,1-2H3,(H,29,30)(H,31,32,33,34)/t20-,21+/m1/s1
• InChIKey: MOYCVFXZVYTELX-RTWAWAEBSA-N
• XLogP: 4.60
• TPSA: 121.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.09
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate?

The IUPAC name of [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate (CID 141224834) is [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate.

What is the SMILES notation for [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate?

The canonical SMILES for [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate is CCCCc1nc(Cl)c([C@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@@H](CS)NC)[nH]1.

What is the InChIKey of [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate?

The InChIKey is MOYCVFXZVYTELX-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H30ClN7O2S/c1-3-4-10-22-29-23(24(27)30-22)21(36-26(35)20(15-37)28-2)14-16-11-12-18(17-8-6-5-7-9-17)19(13-16)25-31-33-34-32-25/h5-9,11-13,20-21,28,37H,3-4,10,14-15H2,1-2H3,(H,29,30)(H,31,32,33,34)/t20-,21+/m1/s1.

What are the key properties of [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate?

[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate has a molecular weight of 540.09 g/mol, XLogP of 4.60, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 141224834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).