[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate

C51H50Cl2F2N4O8S — CID 118146538

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 118146538) has the molecular formula C51H50Cl2F2N4O8S and a molecular weight of 987.95 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 118146538
• Molecular Formula: C51H50Cl2F2N4O8S
• Molecular Weight: 987.95 g/mol
• Exact Mass: 986.27
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OC(=O)c2cccc(CN3CCS[C@H]3C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C51H50Cl2F2N4O8S/c52-40-26-56-27-41(53)39(40)25-43(35-14-15-42(66-50(54)55)44(24-35)63-30-31-12-13-31)65-49(61)47-59(20-21-68-47)28-32-6-4-10-37(22-32)48(60)64-38-11-5-9-36(23-38)46(34-7-2-1-3-8-34)57-51(62)67-45-29-58-18-16-33(45)17-19-58/h1-11,14-15,22-24,26-27,31,33,43,45-47,50H,12-13,16-21,25,28-30H2,(H,57,62)/t43-,45-,46-,47-/m0/s1
• InChIKey: IJNJRUVECFISFI-BIPDXZHMSA-N
• XLogP: 10.31
• TPSA: 128.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.95
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate (CID 118146538) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate is O=C(N[C@@H](c1ccccc1)c1cccc(OC(=O)c2cccc(CN3CCS[C@H]3C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)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-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate?

The InChIKey is IJNJRUVECFISFI-BIPDXZHMSA-N. The full InChI is InChI=1S/C51H50Cl2F2N4O8S/c52-40-26-56-27-41(53)39(40)25-43(35-14-15-42(66-50(54)55)44(24-35)63-30-31-12-13-31)65-49(61)47-59(20-21-68-47)28-32-6-4-10-37(22-32)48(60)64-38-11-5-9-36(23-38)46(34-7-2-1-3-8-34)57-51(62)67-45-29-58-18-16-33(45)17-19-58/h1-11,14-15,22-24,26-27,31,33,43,45-47,50H,12-13,16-21,25,28-30H2,(H,57,62)/t43-,45-,46-,47-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 987.95 g/mol, XLogP of 10.31, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]carbonylphenyl]methyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 118146538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).