tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate

C38H41FN4O5 — CID 166040701

IUPACtert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)C(c1cncc(F)c1)N(C(=O)[C@H]1C[C@@](C)(O)CN1C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C38H41FN4O5/c1-25(26-12-8-6-9-13-26)41-34(44)33(29-20-30(39)23-40-22-29)43(31-18-16-28(17-19-31)27-14-10-7-11-15-27)35(45)32-21-38(5,47)24-42(32)36(46)48-37(2,3)4/h6-20,22-23,25,32-33,47H,21,24H2,1-5H3,(H,41,44)/t25-,32+,33?,38+/m0/s1
InChIKeyFAYWLWQPGAZUAN-REAJKJLWSA-N
MW652.77 g/mol
LogP6.60
Rot. Bonds8

About tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate (PubChem CID 166040701) has the molecular formula C38H41FN4O5 and a molecular weight of 652.77 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
PubChem CID166040701
Molecular FormulaC38H41FN4O5
Molecular Weight652.77 g/mol
Exact Mass652.31
IUPAC Nametert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)C(c1cncc(F)c1)N(C(=O)[C@H]1C[C@@](C)(O)CN1C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C38H41FN4O5/c1-25(26-12-8-6-9-13-26)41-34(44)33(29-20-30(39)23-40-22-29)43(31-18-16-28(17-19-31)27-14-10-7-11-15-27)35(45)32-21-38(5,47)24-42(32)36(46)48-37(2,3)4/h6-20,22-23,25,32-33,47H,21,24H2,1-5H3,(H,41,44)/t25-,32+,33?,38+/m0/s1
InChIKeyFAYWLWQPGAZUAN-REAJKJLWSA-N
XLogP6.60
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate (CID 166040701) is tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate is C[C@H](NC(=O)C(c1cncc(F)c1)N(C(=O)[C@H]1C[C@@](C)(O)CN1C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
The InChIKey is FAYWLWQPGAZUAN-REAJKJLWSA-N. The full InChI is InChI=1S/C38H41FN4O5/c1-25(26-12-8-6-9-13-26)41-34(44)33(29-20-30(39)23-40-22-29)43(31-18-16-28(17-19-31)27-14-10-7-11-15-27)35(45)32-21-38(5,47)24-42(32)36(46)48-37(2,3)4/h6-20,22-23,25,32-33,47H,21,24H2,1-5H3,(H,41,44)/t25-,32+,33?,38+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[[1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 166040701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).