(2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid

C52H53Cl2F2N4O9+ — CID 118114285

About (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 118114285) has the molecular formula C52H53Cl2F2N4O9+ and a molecular weight of 986.92 g/mol. Its IUPAC name is (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118114285
• Molecular Formula: C52H53Cl2F2N4O9+
• Molecular Weight: 986.92 g/mol
• Exact Mass: 985.32
• IUPAC Name: (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)N3CCC[C@@]3(C(=O)O)[C@@H](Cc3c(Cl)c[n+](O)cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C52H52Cl2F2N4O9/c53-42-27-59(65)28-43(54)40(42)26-41(36-15-16-44(68-50(55)56)45(25-36)67-30-32-13-14-32)52(49(62)63)19-6-20-60(52)48(61)38-11-4-7-33(23-38)31-66-39-12-5-10-37(24-39)47(35-8-2-1-3-9-35)57-51(64)69-46-29-58-21-17-34(46)18-22-58/h1-5,7-12,15-16,23-25,27-28,32,34,41,46-47,50H,6,13-14,17-22,26,29-31H2,(H2-,57,62,63,64,65)/p+1/t41-,46-,47-,52-/m0/s1
• InChIKey: HIDJQWOPHOZHGR-FWHDKKEUSA-O
• XLogP: 9.48
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.92
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid (CID 118114285) is (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)N3CCC[C@@]3(C(=O)O)[C@@H](Cc3c(Cl)c[n+](O)cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid?

The InChIKey is HIDJQWOPHOZHGR-FWHDKKEUSA-O. The full InChI is InChI=1S/C52H52Cl2F2N4O9/c53-42-27-59(65)28-43(54)40(42)26-41(36-15-16-44(68-50(55)56)45(25-36)67-30-32-13-14-32)52(49(62)63)19-6-20-60(52)48(61)38-11-4-7-33(23-38)31-66-39-12-5-10-37(24-39)47(35-8-2-1-3-9-35)57-51(64)69-46-29-58-21-17-34(46)18-22-58/h1-5,7-12,15-16,23-25,27-28,32,34,41,46-47,50H,6,13-14,17-22,26,29-31H2,(H2-,57,62,63,64,65)/p+1/t41-,46-,47-,52-/m0/s1.

What are the key properties of (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 986.92 g/mol, XLogP of 9.48, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118114285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).