(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid

C23H21Cl2N7O3 — CID 59559805

About (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid (PubChem CID 59559805) has the molecular formula C23H21Cl2N7O3 and a molecular weight of 514.37 g/mol. Its IUPAC name is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid
• PubChem CID: 59559805
• Molecular Formula: C23H21Cl2N7O3
• Molecular Weight: 514.37 g/mol
• Exact Mass: 513.11
• IUPAC Name: (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid
• SMILES: Cc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C23H21Cl2N7O3/c1-13-2-4-14(5-3-13)21-22(25)29-23(28-21)17(11-20(34)35)27-19(33)9-6-15-10-16(24)7-8-18(15)32-12-26-30-31-32/h2-5,7-8,10,12,17H,6,9,11H2,1H3,(H,27,33)(H,28,29)(H,34,35)/t17-/m0/s1
• InChIKey: JWZCQUGUTRKIAO-KRWDZBQOSA-N
• XLogP: 3.93
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid?

The IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid (CID 59559805) is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid?

The canonical SMILES for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid is Cc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid?

The InChIKey is JWZCQUGUTRKIAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21Cl2N7O3/c1-13-2-4-14(5-3-13)21-22(25)29-23(28-21)17(11-20(34)35)27-19(33)9-6-15-10-16(24)7-8-18(15)32-12-26-30-31-32/h2-5,7-8,10,12,17H,6,9,11H2,1H3,(H,27,33)(H,28,29)(H,34,35)/t17-/m0/s1.

What are the key properties of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid?

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid has a molecular weight of 514.37 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid is sourced from PubChem (CID 59559805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).