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

C50H49Cl2FN4O8S — CID 163566690

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorooxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 163566690) has the molecular formula C50H49Cl2FN4O8S and a molecular weight of 955.93 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-fluorooxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-fluorooxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 163566690
• Molecular Formula: C50H49Cl2FN4O8S
• Molecular Weight: 955.93 g/mol
• Exact Mass: 954.26
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-fluorooxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)N3CCS[C@H]3C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OF)c(OCC4CC4)c3)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C50H49Cl2FN4O8S/c51-40-26-54-27-41(52)39(40)25-43(35-14-15-42(65-53)44(24-35)62-29-31-12-13-31)63-49(59)48-57(20-21-66-48)47(58)37-10-4-6-32(22-37)30-61-38-11-5-9-36(23-38)46(34-7-2-1-3-8-34)55-50(60)64-45-28-56-18-16-33(45)17-19-56/h1-11,14-15,22-24,26-27,31,33,43,45-46,48H,12-13,16-21,25,28-30H2,(H,55,60)/t43-,45-,46-,48-/m0/s1
• InChIKey: FVVAHSUKQKSMOX-YDGAGOIKSA-N
• XLogP: 9.97
• TPSA: 128.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.93
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-fluorooxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate (CID 163566690) is [(1S)-1-[3-(cyclopropylmethoxy)-4-fluorooxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-fluorooxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)N3CCS[C@H]3C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OF)c(OCC4CC4)c3)c2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is FVVAHSUKQKSMOX-YDGAGOIKSA-N. The full InChI is InChI=1S/C50H49Cl2FN4O8S/c51-40-26-54-27-41(52)39(40)25-43(35-14-15-42(65-53)44(24-35)62-29-31-12-13-31)63-49(59)48-57(20-21-66-48)47(58)37-10-4-6-32(22-37)30-61-38-11-5-9-36(23-38)46(34-7-2-1-3-8-34)55-50(60)64-45-28-56-18-16-33(45)17-19-56/h1-11,14-15,22-24,26-27,31,33,43,45-46,48H,12-13,16-21,25,28-30H2,(H,55,60)/t43-,45-,46-,48-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorooxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 955.93 g/mol, XLogP of 9.97, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-fluorooxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 163566690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).