(2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C₃₅H₂₇F₆N₁₁O₅ — CID 177155025

About (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 177155025) has the molecular formula C₃₅H₂₇F₆N₁₁O₅ and a molecular weight of 795.66 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 177155025
• Molecular Formula: C₃₅H₂₇F₆N₁₁O₅
• Molecular Weight: 795.66 g/mol
• Exact Mass: 795.21
• IUPAC Name: (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCNC(=O)c1cc(-c2cn(-c3ccc(C(C)=O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)O)c(C(F)(F)F)c3)nn2)c1
• InChI: InChI=1S/C35H27F6N11O5/c1-3-43-31(54)18-8-26(29-14-51(49-47-29)20-4-6-22(17(2)53)24(11-20)34(36,37)38)45-27(9-18)30-15-52(50-48-30)21-5-7-23(25(12-21)35(39,40)41)32(55)46-28(33(56)57)10-19-13-42-16-44-19/h4-9,11-16,28H,3,10H2,1-2H3,(H,42,44)(H,43,54)(H,46,55)(H,56,57)/t28-/m0/s1
• InChIKey: OXPXHHIRALYQDU-NDEPHWFRSA-N
• XLogP: 4.72
• TPSA: 215.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 177155025) is (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCNC(=O)c1cc(-c2cn(-c3ccc(C(C)=O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)O)c(C(F)(F)F)c3)nn2)c1.

What is the InChIKey of (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is OXPXHHIRALYQDU-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H27F6N11O5/c1-3-43-31(54)18-8-26(29-14-51(49-47-29)20-4-6-22(17(2)53)24(11-20)34(36,37)38)45-27(9-18)30-15-52(50-48-30)21-5-7-23(25(12-21)35(39,40)41)32(55)46-28(33(56)57)10-19-13-42-16-44-19/h4-9,11-16,28H,3,10H2,1-2H3,(H,42,44)(H,43,54)(H,46,55)(H,56,57)/t28-/m0/s1.

What are the key properties of (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 795.66 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 177155025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177155025 — identifiers, structure, computed properties (public domain)

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