[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate

C51H53Cl2F2N4O9S+ — CID 144855359

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 144855359) has the molecular formula C51H53Cl2F2N4O9S+ and a molecular weight of 1006.97 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate
• PubChem CID: 144855359
• Molecular Formula: C51H53Cl2F2N4O9S+
• Molecular Weight: 1006.97 g/mol
• Exact Mass: 1005.29
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(S(=O)(=O)N3CCC[C@H]3C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C51H52Cl2F2N4O9S/c52-41-27-56-28-42(53)40(41)26-45(36-16-17-44(67-50(54)55)46(25-36)65-30-32-14-15-32)66-49(60)43-13-6-20-59(43)69(62,63)39-12-4-7-33(23-39)31-64-38-11-5-10-37(24-38)48(35-8-2-1-3-9-35)57-51(61)68-47-29-58-21-18-34(47)19-22-58/h1-5,7-12,16-17,23-25,27-28,32,34,43,45,47-48,50H,6,13-15,18-22,26,29-31H2,(H,57,61)/p+1/t43-,45-,47-,48-/m0/s1
• InChIKey: VUZKIHVRFSRRTK-DTVLROMRSA-O
• XLogP: 9.37
• TPSA: 147.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.97
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate (CID 144855359) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?

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

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?

The InChIKey is VUZKIHVRFSRRTK-DTVLROMRSA-O. The full InChI is InChI=1S/C51H52Cl2F2N4O9S/c52-41-27-56-28-42(53)40(41)26-45(36-16-17-44(67-50(54)55)46(25-36)65-30-32-14-15-32)66-49(60)43-13-6-20-59(43)69(62,63)39-12-4-7-33(23-39)31-64-38-11-5-10-37(24-38)48(35-8-2-1-3-9-35)57-51(61)68-47-29-58-21-18-34(47)19-22-58/h1-5,7-12,16-17,23-25,27-28,32,34,43,45,47-48,50H,6,13-15,18-22,26,29-31H2,(H,57,61)/p+1/t43-,45-,47-,48-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 1006.97 g/mol, XLogP of 9.37, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 144855359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).