[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C33H33ClN8O2 — CID 141224905

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

[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 141224905) has the molecular formula C33H33ClN8O2 and a molecular weight of 609.13 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-amino-3-(1H-indol-3-yl)propanoate.

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-amino-3-(1H-indol-3-yl)propanoate
• PubChem CID: 141224905
• Molecular Formula: C33H33ClN8O2
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.24
• IUPAC Name: [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
• SMILES: CCCCc1nc(Cl)c([C@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[nH]1
• InChI: InChI=1S/C33H33ClN8O2/c1-2-3-13-29-37-30(31(34)38-29)28(44-33(43)26(35)18-22-19-36-27-12-8-7-11-24(22)27)17-20-14-15-23(21-9-5-4-6-10-21)25(16-20)32-39-41-42-40-32/h4-12,14-16,19,26,28,36H,2-3,13,17-18,35H2,1H3,(H,37,38)(H,39,40,41,42)/t26-,28-/m0/s1
• InChIKey: BCQIMEAITCDCFR-XCZPVHLTSA-N
• XLogP: 6.13
• TPSA: 151.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-amino-3-(1H-indol-3-yl)propanoate?

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-amino-3-(1H-indol-3-yl)propanoate (CID 141224905) is [(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

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-amino-3-(1H-indol-3-yl)propanoate?

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-amino-3-(1H-indol-3-yl)propanoate is CCCCc1nc(Cl)c([C@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[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-amino-3-(1H-indol-3-yl)propanoate?

The InChIKey is BCQIMEAITCDCFR-XCZPVHLTSA-N. The full InChI is InChI=1S/C33H33ClN8O2/c1-2-3-13-29-37-30(31(34)38-29)28(44-33(43)26(35)18-22-19-36-27-12-8-7-11-24(22)27)17-20-14-15-23(21-9-5-4-6-10-21)25(16-20)32-39-41-42-40-32/h4-12,14-16,19,26,28,36H,2-3,13,17-18,35H2,1H3,(H,37,38)(H,39,40,41,42)/t26-,28-/m0/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-amino-3-(1H-indol-3-yl)propanoate?

[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 609.13 g/mol, XLogP of 6.13, 12 rotatable bonds, 4 hydrogen bond donors, and 7 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-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 141224905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).