3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid

C32H31Cl2F2N4O5S+ — CID 87789124

About 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 87789124) has the molecular formula C32H31Cl2F2N4O5S+ and a molecular weight of 692.59 g/mol. Its IUPAC name is 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 87789124
• Molecular Formula: C32H31Cl2F2N4O5S+
• Molecular Weight: 692.59 g/mol
• Exact Mass: 691.14
• IUPAC Name: 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: O=C(O)CCc1cnc([C@@H]2CCC[N+]2(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)N2CCC(F)(F)CC2)s1
• InChI: InChI=1S/C32H30Cl2F2N4O5S/c33-23-16-25(38-30(44)22-18-45-27-6-2-1-4-21(22)27)24(34)14-19(23)15-28(41)40(39-11-9-32(35,36)10-12-39)13-3-5-26(40)31-37-17-20(46-31)7-8-29(42)43/h1-2,4,6,14,16-18,26H,3,5,7-13,15H2,(H-,38,42,43,44)/p+1/t26-,40?/m0/s1
• InChIKey: VNSWEJXKZYXKKL-SFPAEFIJSA-O
• XLogP: 7.53
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.59
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 87789124) is 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc([C@@H]2CCC[N+]2(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)N2CCC(F)(F)CC2)s1.

What is the InChIKey of 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is VNSWEJXKZYXKKL-SFPAEFIJSA-O. The full InChI is InChI=1S/C32H30Cl2F2N4O5S/c33-23-16-25(38-30(44)22-18-45-27-6-2-1-4-21(22)27)24(34)14-19(23)15-28(41)40(39-11-9-32(35,36)10-12-39)13-3-5-26(40)31-37-17-20(46-31)7-8-29(42)43/h1-2,4,6,14,16-18,26H,3,5,7-13,15H2,(H-,38,42,43,44)/p+1/t26-,40?/m0/s1.

What are the key properties of 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid?

3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 692.59 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-1-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-ium-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 87789124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).