(3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid

C28H27F3N4O6 — CID 70098195

About (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid

(3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70098195) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70098195
• Molecular Formula: C28H27F3N4O6
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.19
• IUPAC Name: (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CC(C(=O)N[C@H](CO)Cc1cnc[nH]1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C26H26N4O4.C2HF3O2/c31-16-23(12-22-14-27-17-28-22)29-26(34)24(13-25(32)33)30-11-10-21(15-30)20-8-6-19(7-9-20)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-11,14-15,17,23-24,31H,12-13,16H2,(H,27,28)(H,29,34)(H,32,33);(H,6,7)/t23-,24?;/m0./s1
• InChIKey: BXMQRTOSNXHIID-APOTVMFESA-N
• XLogP: 3.91
• TPSA: 157.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 70098195) is (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(C(=O)N[C@H](CO)Cc1cnc[nH]1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BXMQRTOSNXHIID-APOTVMFESA-N. The full InChI is InChI=1S/C26H26N4O4.C2HF3O2/c31-16-23(12-22-14-27-17-28-22)29-26(34)24(13-25(32)33)30-11-10-21(15-30)20-8-6-19(7-9-20)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-11,14-15,17,23-24,31H,12-13,16H2,(H,27,28)(H,29,34)(H,32,33);(H,6,7)/t23-,24?;/m0./s1.

What are the key properties of (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?

(3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 572.54 g/mol, XLogP of 3.91, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70098195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).