(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-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide

C38H47F2N5O5 — CID 11621744

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-yloxypyrrolidin-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](Oc3cccnc3)CN2)C1=O
InChIInChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)14-16-45(37(38)49)34(13-12-26-9-6-5-7-10-26)36(48)43-33(19-27-17-28(39)20-29(40)18-27)35(47)32-21-31(23-42-32)50-30-11-8-15-41-22-30/h5-11,15,17-18,20,22,24,31-35,42,47H,4,12-14,16,19,21,23H2,1-3H3,(H,43,48)(H,44,46)/t24?,31-,32-,33+,34+,35-,38+/m1/s1
InChIKeyMOVPTFOREGYDPM-XJKZSDIESA-N
MW691.82 g/mol
LogP3.71
Rot. Bonds15

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-yloxypyrrolidin-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-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 11621744) has the molecular formula C38H47F2N5O5 and a molecular weight of 691.82 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-yloxypyrrolidin-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-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
PubChem CID11621744
Molecular FormulaC38H47F2N5O5
Molecular Weight691.82 g/mol
Exact Mass691.35
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-yloxypyrrolidin-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](Oc3cccnc3)CN2)C1=O
InChIInChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)14-16-45(37(38)49)34(13-12-26-9-6-5-7-10-26)36(48)43-33(19-27-17-28(39)20-29(40)18-27)35(47)32-21-31(23-42-32)50-30-11-8-15-41-22-30/h5-11,15,17-18,20,22,24,31-35,42,47H,4,12-14,16,19,21,23H2,1-3H3,(H,43,48)(H,44,46)/t24?,31-,32-,33+,34+,35-,38+/m1/s1
InChIKeyMOVPTFOREGYDPM-XJKZSDIESA-N
XLogP3.71
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.82
LogP ≤ 53.71
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-yloxypyrrolidin-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-yloxypyrrolidin-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-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (CID 11621744) 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-yloxypyrrolidin-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-yloxypyrrolidin-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-yloxypyrrolidin-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](Oc3cccnc3)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-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The InChIKey is MOVPTFOREGYDPM-XJKZSDIESA-N. The full InChI is InChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)14-16-45(37(38)49)34(13-12-26-9-6-5-7-10-26)36(48)43-33(19-27-17-28(39)20-29(40)18-27)35(47)32-21-31(23-42-32)50-30-11-8-15-41-22-30/h5-11,15,17-18,20,22,24,31-35,42,47H,4,12-14,16,19,21,23H2,1-3H3,(H,43,48)(H,44,46)/t24?,31-,32-,33+,34+,35-,38+/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-yloxypyrrolidin-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-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 691.82 g/mol, XLogP of 3.71, 15 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-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 11621744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).