tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate

C43H59FN4O8 — CID 68573765

IUPACtert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCCN(CCOc2cccc(F)c2)C(=O)OC(C)(C)C)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C43H59FN4O8/c1-30-23-34(45-37(24-30)48(40(51)56-43(8,9)10)27-31-15-12-11-13-16-31)25-32-28-47(39(50)55-42(5,6)7)29-36(32)53-22-20-46(38(49)54-41(2,3)4)19-21-52-35-18-14-17-33(44)26-35/h11-18,23-24,26,32,36H,19-22,25,27-29H2,1-10H3/t32-,36+/m1/s1
InChIKeyFZZMZCMEKFZFOS-KUFVUHJUSA-N
MW778.96 g/mol
LogP8.58
Rot. Bonds13

About tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 68573765) has the molecular formula C43H59FN4O8 and a molecular weight of 778.96 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate
PubChem CID68573765
Molecular FormulaC43H59FN4O8
Molecular Weight778.96 g/mol
Exact Mass778.43
IUPAC Nametert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCCN(CCOc2cccc(F)c2)C(=O)OC(C)(C)C)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C43H59FN4O8/c1-30-23-34(45-37(24-30)48(40(51)56-43(8,9)10)27-31-15-12-11-13-16-31)25-32-28-47(39(50)55-42(5,6)7)29-36(32)53-22-20-46(38(49)54-41(2,3)4)19-21-52-35-18-14-17-33(44)26-35/h11-18,23-24,26,32,36H,19-22,25,27-29H2,1-10H3/t32-,36+/m1/s1
InChIKeyFZZMZCMEKFZFOS-KUFVUHJUSA-N
XLogP8.58
TPSA119.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate (CID 68573765) is tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate is Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCCN(CCOc2cccc(F)c2)C(=O)OC(C)(C)C)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is FZZMZCMEKFZFOS-KUFVUHJUSA-N. The full InChI is InChI=1S/C43H59FN4O8/c1-30-23-34(45-37(24-30)48(40(51)56-43(8,9)10)27-31-15-12-11-13-16-31)25-32-28-47(39(50)55-42(5,6)7)29-36(32)53-22-20-46(38(49)54-41(2,3)4)19-21-52-35-18-14-17-33(44)26-35/h11-18,23-24,26,32,36H,19-22,25,27-29H2,1-10H3/t32-,36+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 778.96 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68573765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).