3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid

C30H25Cl2N7O3 — CID 66939148

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

3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid (PubChem CID 66939148) has the molecular formula C30H25Cl2N7O3 and a molecular weight of 602.48 g/mol. Its IUPAC name is 3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid
• PubChem CID: 66939148
• Molecular Formula: C30H25Cl2N7O3
• Molecular Weight: 602.48 g/mol
• Exact Mass: 601.14
• IUPAC Name: 3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C30H25Cl2N7O3/c31-23-12-13-25(39-18-33-37-38-39)22(17-23)11-14-26(40)34-24(16-20-4-2-1-3-5-20)30-35-28(29(32)36-30)21-9-6-19(7-10-21)8-15-27(41)42/h1-7,9-14,17-18,24H,8,15-16H2,(H,34,40)(H,35,36)(H,41,42)/t24-/m0/s1
• InChIKey: RMXSBSQEIDUIAF-DEOSSOPVSA-N
• XLogP: 5.49
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid (CID 66939148) is 3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

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

The InChIKey is RMXSBSQEIDUIAF-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H25Cl2N7O3/c31-23-12-13-25(39-18-33-37-38-39)22(17-23)11-14-26(40)34-24(16-20-4-2-1-3-5-20)30-35-28(29(32)36-30)21-9-6-19(7-10-21)8-15-27(41)42/h1-7,9-14,17-18,24H,8,15-16H2,(H,34,40)(H,35,36)(H,41,42)/t24-/m0/s1.

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

3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid has a molecular weight of 602.48 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 66939148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).