(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide

C36H45F2N3O5 — CID 57403387

IUPAC(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
SMILESCCC[C@@H](O)[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C36H45F2N3O5/c1-3-8-33(42)30-15-16-41(36(30)45)32(14-13-24-9-5-4-6-10-24)35(44)40-31(20-26-17-27(37)21-28(38)18-26)34(43)23-39-22-25-11-7-12-29(19-25)46-2/h4-7,9-12,17-19,21,30-34,39,42-43H,3,8,13-16,20,22-23H2,1-2H3,(H,40,44)/t30-,31+,32+,33-,34-/m1/s1
InChIKeyZRBJRIFNTXBCRI-BWNLSPMZSA-N
MW637.77 g/mol
LogP4.16
Rot. Bonds17

About (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide

(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide (PubChem CID 57403387) has the molecular formula C36H45F2N3O5 and a molecular weight of 637.77 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
PubChem CID57403387
Molecular FormulaC36H45F2N3O5
Molecular Weight637.77 g/mol
Exact Mass637.33
IUPAC Name(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
SMILESCCC[C@@H](O)[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C36H45F2N3O5/c1-3-8-33(42)30-15-16-41(36(30)45)32(14-13-24-9-5-4-6-10-24)35(44)40-31(20-26-17-27(37)21-28(38)18-26)34(43)23-39-22-25-11-7-12-29(19-25)46-2/h4-7,9-12,17-19,21,30-34,39,42-43H,3,8,13-16,20,22-23H2,1-2H3,(H,40,44)/t30-,31+,32+,33-,34-/m1/s1
InChIKeyZRBJRIFNTXBCRI-BWNLSPMZSA-N
XLogP4.16
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.77
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide (CID 57403387) is (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide is CCC[C@@H](O)[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O.
What is the InChIKey of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide?
The InChIKey is ZRBJRIFNTXBCRI-BWNLSPMZSA-N. The full InChI is InChI=1S/C36H45F2N3O5/c1-3-8-33(42)30-15-16-41(36(30)45)32(14-13-24-9-5-4-6-10-24)35(44)40-31(20-26-17-27(37)21-28(38)18-26)34(43)23-39-22-25-11-7-12-29(19-25)46-2/h4-7,9-12,17-19,21,30-34,39,42-43H,3,8,13-16,20,22-23H2,1-2H3,(H,40,44)/t30-,31+,32+,33-,34-/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide?
(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide has a molecular weight of 637.77 g/mol, XLogP of 4.16, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide is sourced from PubChem (CID 57403387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).