(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]propanamide

C29H39F2N3O5 — CID 57399788

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]propanamide
SMILESCCC[C@@H](O)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C29H39F2N3O5/c1-4-6-26(35)24-9-10-34(29(24)38)18(2)28(37)33-25(14-20-11-21(30)15-22(31)12-20)27(36)17-32-16-19-7-5-8-23(13-19)39-3/h5,7-8,11-13,15,18,24-27,32,35-36H,4,6,9-10,14,16-17H2,1-3H3,(H,33,37)/t18-,24+,25-,26+,27+/m0/s1
InChIKeyYCOXCOQIJGLYOQ-VDZGFAOQSA-N
MW547.64 g/mol
LogP2.55
Rot. Bonds14

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]propanamide

(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]propanamide (PubChem CID 57399788) has the molecular formula C29H39F2N3O5 and a molecular weight of 547.64 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]propanamide.

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]propanamide
PubChem CID57399788
Molecular FormulaC29H39F2N3O5
Molecular Weight547.64 g/mol
Exact Mass547.29
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]propanamide
SMILESCCC[C@@H](O)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C29H39F2N3O5/c1-4-6-26(35)24-9-10-34(29(24)38)18(2)28(37)33-25(14-20-11-21(30)15-22(31)12-20)27(36)17-32-16-19-7-5-8-23(13-19)39-3/h5,7-8,11-13,15,18,24-27,32,35-36H,4,6,9-10,14,16-17H2,1-3H3,(H,33,37)/t18-,24+,25-,26+,27+/m0/s1
InChIKeyYCOXCOQIJGLYOQ-VDZGFAOQSA-N
XLogP2.55
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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]propanamide?
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]propanamide (CID 57399788) 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]propanamide.
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]propanamide?
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]propanamide is CCC[C@@H](O)[C@H]1CCN([C@@H](C)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]propanamide?
The InChIKey is YCOXCOQIJGLYOQ-VDZGFAOQSA-N. The full InChI is InChI=1S/C29H39F2N3O5/c1-4-6-26(35)24-9-10-34(29(24)38)18(2)28(37)33-25(14-20-11-21(30)15-22(31)12-20)27(36)17-32-16-19-7-5-8-23(13-19)39-3/h5,7-8,11-13,15,18,24-27,32,35-36H,4,6,9-10,14,16-17H2,1-3H3,(H,33,37)/t18-,24+,25-,26+,27+/m0/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]propanamide?
(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]propanamide has a molecular weight of 547.64 g/mol, XLogP of 2.55, 14 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]propanamide is sourced from PubChem (CID 57399788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).