tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

C41H44F3N5O7 — CID 122623394

IUPACtert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ncc(NC(=O)c3cnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c(-c4ccc(F)c(F)c4)c3)cc2-c2ccc(F)cc2)C1
InChIInChI=1S/C41H44F3N5O7/c1-40(2,3)55-38(51)48-15-13-29(22-48)53-36-31(25-9-12-33(43)34(44)18-25)17-26(20-45-36)35(50)47-28-19-32(24-7-10-27(42)11-8-24)37(46-21-28)54-30-14-16-49(23-30)39(52)56-41(4,5)6/h7-12,17-21,29-30H,13-16,22-23H2,1-6H3,(H,47,50)/t29-,30-/m0/s1
InChIKeyHKZBJONWGGYWMI-KYJUHHDHSA-N
MW775.83 g/mol
LogP8.26
Rot. Bonds8

About tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (PubChem CID 122623394) has the molecular formula C41H44F3N5O7 and a molecular weight of 775.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
PubChem CID122623394
Molecular FormulaC41H44F3N5O7
Molecular Weight775.83 g/mol
Exact Mass775.32
IUPAC Nametert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ncc(NC(=O)c3cnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c(-c4ccc(F)c(F)c4)c3)cc2-c2ccc(F)cc2)C1
InChIInChI=1S/C41H44F3N5O7/c1-40(2,3)55-38(51)48-15-13-29(22-48)53-36-31(25-9-12-33(43)34(44)18-25)17-26(20-45-36)35(50)47-28-19-32(24-7-10-27(42)11-8-24)37(46-21-28)54-30-14-16-49(23-30)39(52)56-41(4,5)6/h7-12,17-21,29-30H,13-16,22-23H2,1-6H3,(H,47,50)/t29-,30-/m0/s1
InChIKeyHKZBJONWGGYWMI-KYJUHHDHSA-N
XLogP8.26
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.83
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (CID 122623394) is tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ncc(NC(=O)c3cnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c(-c4ccc(F)c(F)c4)c3)cc2-c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is HKZBJONWGGYWMI-KYJUHHDHSA-N. The full InChI is InChI=1S/C41H44F3N5O7/c1-40(2,3)55-38(51)48-15-13-29(22-48)53-36-31(25-9-12-33(43)34(44)18-25)17-26(20-45-36)35(50)47-28-19-32(24-7-10-27(42)11-8-24)37(46-21-28)54-30-14-16-49(23-30)39(52)56-41(4,5)6/h7-12,17-21,29-30H,13-16,22-23H2,1-6H3,(H,47,50)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 775.83 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122623394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).