(2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid

C35H34F7N3O5 — CID 87650997

About (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid

(2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid (PubChem CID 87650997) has the molecular formula C35H34F7N3O5 and a molecular weight of 709.66 g/mol. Its IUPAC name is (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid.

Molecular Properties

• Compound Name: (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
• PubChem CID: 87650997
• Molecular Formula: C35H34F7N3O5
• Molecular Weight: 709.66 g/mol
• Exact Mass: 709.24
• IUPAC Name: (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
• SMILES: Cc1cc(F)ccc1-c1cc(C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C35H34F7N3O5/c1-19-13-23(36)11-12-25(19)26-17-24(9-8-10-27(29(46)47)44-31(49)50-32(2,3)4)43-18-28(26)45(7)30(48)33(5,6)20-14-21(34(37,38)39)16-22(15-20)35(40,41)42/h11-18,27H,10H2,1-7H3,(H,44,49)(H,46,47)/t27-/m0/s1
• InChIKey: WIEYIWSFFRWEDG-MHZLTWQESA-N
• XLogP: 7.89
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.66
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?

The IUPAC name of (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid (CID 87650997) is (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid.

What is the SMILES notation for (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?

The canonical SMILES for (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid is Cc1cc(F)ccc1-c1cc(C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?

The InChIKey is WIEYIWSFFRWEDG-MHZLTWQESA-N. The full InChI is InChI=1S/C35H34F7N3O5/c1-19-13-23(36)11-12-25(19)26-17-24(9-8-10-27(29(46)47)44-31(49)50-32(2,3)4)43-18-28(26)45(7)30(48)33(5,6)20-14-21(34(37,38)39)16-22(15-20)35(40,41)42/h11-18,27H,10H2,1-7H3,(H,44,49)(H,46,47)/t27-/m0/s1.

What are the key properties of (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?

(2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid has a molecular weight of 709.66 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid is sourced from PubChem (CID 87650997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).