[(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium

C32H46FN6O5+ — CID 163597446

About [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium

[(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium (PubChem CID 163597446) has the molecular formula C32H46FN6O5+ and a molecular weight of 613.76 g/mol. Its IUPAC name is [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium
• PubChem CID: 163597446
• Molecular Formula: C32H46FN6O5+
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.35
• IUPAC Name: [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium
• SMILES: C#[N+][C@@H]1CCCN1C(=O)[C@H](Cc1ccc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)cc1F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H45FN6O5/c1-21(2)28-36-30(44-37-28)38-16-13-22(14-17-38)9-8-18-42-24-12-11-23(25(33)20-24)19-26(35-31(41)43-32(3,4)5)29(40)39-15-7-10-27(39)34-6/h6,11-12,20-22,26-27H,7-10,13-19H2,1-5H3/p+1/t26-,27-/m0/s1
• InChIKey: LQEHIUGOWYZXKM-SVBPBHIXSA-O
• XLogP: 5.75
• TPSA: 114.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium?

The IUPAC name of [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium (CID 163597446) is [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium.

What is the SMILES notation for [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium?

The canonical SMILES for [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium is C#[N+][C@@H]1CCCN1C(=O)[C@H](Cc1ccc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)cc1F)NC(=O)OC(C)(C)C.

What is the InChIKey of [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium?

The InChIKey is LQEHIUGOWYZXKM-SVBPBHIXSA-O. The full InChI is InChI=1S/C32H45FN6O5/c1-21(2)28-36-30(44-37-28)38-16-13-22(14-17-38)9-8-18-42-24-12-11-23(25(33)20-24)19-26(35-31(41)43-32(3,4)5)29(40)39-15-7-10-27(39)34-6/h6,11-12,20-22,26-27H,7-10,13-19H2,1-5H3/p+1/t26-,27-/m0/s1.

What are the key properties of [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium?

[(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium has a molecular weight of 613.76 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium is sourced from PubChem (CID 163597446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).