(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate

C23H25F3N6O4 — CID 118499908

About (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate

(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate (PubChem CID 118499908) has the molecular formula C23H25F3N6O4 and a molecular weight of 506.49 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 118499908
• Molecular Formula: C23H25F3N6O4
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.19
• IUPAC Name: (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
• SMILES: CCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccc3c(c2)C[NH2+]C3)nc1)c1nn[nH]n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C21H24N6O2.C2HF3O2/c1-2-3-17(21(28)29)18(20-24-26-27-25-20)8-13-4-7-19(23-10-13)14-5-6-15-11-22-12-16(15)9-14;3-2(4,5)1(6)7/h4-7,9-10,17-18,22H,2-3,8,11-12H2,1H3,(H,28,29)(H,24,25,26,27);(H,6,7)/t17-,18-;/m0./s1
• InChIKey: YURSIEXWJPVIKS-APTPAJQOSA-N
• XLogP: 0.96
• TPSA: 161.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate (CID 118499908) is (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate is CCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccc3c(c2)C[NH2+]C3)nc1)c1nn[nH]n1.O=C([O-])C(F)(F)F.

What is the InChIKey of (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate?

The InChIKey is YURSIEXWJPVIKS-APTPAJQOSA-N. The full InChI is InChI=1S/C21H24N6O2.C2HF3O2/c1-2-3-17(21(28)29)18(20-24-26-27-25-20)8-13-4-7-19(23-10-13)14-5-6-15-11-22-12-16(15)9-14;3-2(4,5)1(6)7/h4-7,9-10,17-18,22H,2-3,8,11-12H2,1H3,(H,28,29)(H,24,25,26,27);(H,6,7)/t17-,18-;/m0./s1.

What are the key properties of (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate?

(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate has a molecular weight of 506.49 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 118499908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).