5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid

C25H34F3N3O7 — CID 174227817

About 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid

5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid (PubChem CID 174227817) has the molecular formula C25H34F3N3O7 and a molecular weight of 545.56 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid
• PubChem CID: 174227817
• Molecular Formula: C25H34F3N3O7
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.23
• IUPAC Name: 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCO1)C(=O)NC(CCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C25H34F3N3O7/c1-3-14(2)20(23(35)29-17(24(36)37)10-11-25(26,27)28)31-21(33)18(13-15-6-8-16(32)9-7-15)30-22(34)19-5-4-12-38-19/h6-9,14,17-20,32H,3-5,10-13H2,1-2H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t14?,17?,18?,19-,20?/m0/s1
• InChIKey: MNPRGFZQJUOXBM-PYYWOHIUSA-N
• XLogP: 2.04
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid?

The IUPAC name of 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid (CID 174227817) is 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid.

What is the SMILES notation for 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid?

The canonical SMILES for 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid is CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCO1)C(=O)NC(CCC(F)(F)F)C(=O)O.

What is the InChIKey of 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid?

The InChIKey is MNPRGFZQJUOXBM-PYYWOHIUSA-N. The full InChI is InChI=1S/C25H34F3N3O7/c1-3-14(2)20(23(35)29-17(24(36)37)10-11-25(26,27)28)31-21(33)18(13-15-6-8-16(32)9-7-15)30-22(34)19-5-4-12-38-19/h6-9,14,17-20,32H,3-5,10-13H2,1-2H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t14?,17?,18?,19-,20?/m0/s1.

What are the key properties of 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid?

5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid has a molecular weight of 545.56 g/mol, XLogP of 2.04, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid is sourced from PubChem (CID 174227817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).