(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid

C30H37F3N2O5 — CID 156807068

About (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid (PubChem CID 156807068) has the molecular formula C30H37F3N2O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid
• PubChem CID: 156807068
• Molecular Formula: C30H37F3N2O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.27
• IUPAC Name: (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid
• SMILES: CC(C)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C30H37F3N2O5/c1-17(2)14-23(27(36)37)34-26(30(31,32)33)20-6-8-21-22-15-19(7-9-24(22)39-25(21)16-20)18-10-12-35(13-11-18)28(38)40-29(3,4)5/h6-9,15-18,23,26,34H,10-14H2,1-5H3,(H,36,37)/t23-,26-/m0/s1
• InChIKey: FQHWXVMZOAHPFQ-OZXSUGGESA-N
• XLogP: 7.39
• TPSA: 92.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid?

The IUPAC name of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid (CID 156807068) is (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid?

The canonical SMILES for (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid is CC(C)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12)C(F)(F)F)C(=O)O.

What is the InChIKey of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid?

The InChIKey is FQHWXVMZOAHPFQ-OZXSUGGESA-N. The full InChI is InChI=1S/C30H37F3N2O5/c1-17(2)14-23(27(36)37)34-26(30(31,32)33)20-6-8-21-22-15-19(7-9-24(22)39-25(21)16-20)18-10-12-35(13-11-18)28(38)40-29(3,4)5/h6-9,15-18,23,26,34H,10-14H2,1-5H3,(H,36,37)/t23-,26-/m0/s1.

What are the key properties of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid?

(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid has a molecular weight of 562.63 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 156807068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).