(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide

C39H49F2N5O5 — CID 57401672

IUPAC(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
SMILESCCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccnc3)CN2)C1=O
InChIInChI=1S/C39H49F2N5O5/c1-4-25(2)39(45-26(3)47)14-16-46(38(39)50)35(13-12-27-9-6-5-7-10-27)37(49)44-34(19-29-17-30(40)20-31(41)18-29)36(48)33-21-32(23-43-33)51-24-28-11-8-15-42-22-28/h5-11,15,17-18,20,22,25,32-36,43,48H,4,12-14,16,19,21,23-24H2,1-3H3,(H,44,49)(H,45,47)/t25?,32-,33-,34+,35+,36-,39+/m1/s1
InChIKeyDBYZUQAQFHNTAT-BGUFJGJISA-N
MW705.85 g/mol
LogP3.85
Rot. Bonds16

About (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide

(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 57401672) has the molecular formula C39H49F2N5O5 and a molecular weight of 705.85 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
PubChem CID57401672
Molecular FormulaC39H49F2N5O5
Molecular Weight705.85 g/mol
Exact Mass705.37
IUPAC Name(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
SMILESCCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccnc3)CN2)C1=O
InChIInChI=1S/C39H49F2N5O5/c1-4-25(2)39(45-26(3)47)14-16-46(38(39)50)35(13-12-27-9-6-5-7-10-27)37(49)44-34(19-29-17-30(40)20-31(41)18-29)36(48)33-21-32(23-43-33)51-24-28-11-8-15-42-22-28/h5-11,15,17-18,20,22,25,32-36,43,48H,4,12-14,16,19,21,23-24H2,1-3H3,(H,44,49)(H,45,47)/t25?,32-,33-,34+,35+,36-,39+/m1/s1
InChIKeyDBYZUQAQFHNTAT-BGUFJGJISA-N
XLogP3.85
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.85
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (CID 57401672) is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccnc3)CN2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The InChIKey is DBYZUQAQFHNTAT-BGUFJGJISA-N. The full InChI is InChI=1S/C39H49F2N5O5/c1-4-25(2)39(45-26(3)47)14-16-46(38(39)50)35(13-12-27-9-6-5-7-10-27)37(49)44-34(19-29-17-30(40)20-31(41)18-29)36(48)33-21-32(23-43-33)51-24-28-11-8-15-42-22-28/h5-11,15,17-18,20,22,25,32-36,43,48H,4,12-14,16,19,21,23-24H2,1-3H3,(H,44,49)(H,45,47)/t25?,32-,33-,34+,35+,36-,39+/m1/s1.
What are the key properties of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 705.85 g/mol, XLogP of 3.85, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 57401672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).