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

C38H47F2N5O5 — CID 11650532

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-2-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](Oc3ccccn3)CN2)C1=O
InChIInChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)15-17-45(37(38)49)33(14-13-26-10-6-5-7-11-26)36(48)43-32(20-27-18-28(39)21-29(40)19-27)35(47)31-22-30(23-42-31)50-34-12-8-9-16-41-34/h5-12,16,18-19,21,24,30-33,35,42,47H,4,13-15,17,20,22-23H2,1-3H3,(H,43,48)(H,44,46)/t24?,30-,31-,32+,33+,35-,38+/m1/s1
InChIKeyKJMWIIZCJOFKRK-ZTZATMENSA-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-2-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-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 11650532) 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-2-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-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
PubChem CID11650532
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-2-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](Oc3ccccn3)CN2)C1=O
InChIInChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)15-17-45(37(38)49)33(14-13-26-10-6-5-7-11-26)36(48)43-32(20-27-18-28(39)21-29(40)19-27)35(47)31-22-30(23-42-31)50-34-12-8-9-16-41-34/h5-12,16,18-19,21,24,30-33,35,42,47H,4,13-15,17,20,22-23H2,1-3H3,(H,43,48)(H,44,46)/t24?,30-,31-,32+,33+,35-,38+/m1/s1
InChIKeyKJMWIIZCJOFKRK-ZTZATMENSA-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-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide with MolForge

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Related Compounds

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(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
(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-2-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
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CID 140858810
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CID 5327451
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine-2-carboxamide
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(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
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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-2-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-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (CID 11650532) 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-2-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-2-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-2-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](Oc3ccccn3)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-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The InChIKey is KJMWIIZCJOFKRK-ZTZATMENSA-N. The full InChI is InChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)15-17-45(37(38)49)33(14-13-26-10-6-5-7-11-26)36(48)43-32(20-27-18-28(39)21-29(40)19-27)35(47)31-22-30(23-42-31)50-34-12-8-9-16-41-34/h5-12,16,18-19,21,24,30-33,35,42,47H,4,13-15,17,20,22-23H2,1-3H3,(H,43,48)(H,44,46)/t24?,30-,31-,32+,33+,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-2-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-2-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-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 11650532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).