(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide

C33H45F2N3O4 — CID 11541583

IUPAC(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide
SMILESCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CC[C@H](C(C)C)C2=O)C1
InChIInChI=1S/C33H45F2N3O4/c1-4-14-42-26-19-28(36-20-26)31(39)29(17-23-15-24(34)18-25(35)16-23)37-32(40)30(11-10-22-8-6-5-7-9-22)38-13-12-27(21(2)3)33(38)41/h5-9,15-16,18,21,26-31,36,39H,4,10-14,17,19-20H2,1-3H3,(H,37,40)/t26-,27-,28-,29+,30?,31-/m1/s1
InChIKeyVWOLQCVVABTFAB-RZBLYOKPSA-N
MW585.74 g/mol
LogP4.02
Rot. Bonds14

About (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide

(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide (PubChem CID 11541583) has the molecular formula C33H45F2N3O4 and a molecular weight of 585.74 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide
PubChem CID11541583
Molecular FormulaC33H45F2N3O4
Molecular Weight585.74 g/mol
Exact Mass585.34
IUPAC Name(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide
SMILESCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CC[C@H](C(C)C)C2=O)C1
InChIInChI=1S/C33H45F2N3O4/c1-4-14-42-26-19-28(36-20-26)31(39)29(17-23-15-24(34)18-25(35)16-23)37-32(40)30(11-10-22-8-6-5-7-9-22)38-13-12-27(21(2)3)33(38)41/h5-9,15-16,18,21,26-31,36,39H,4,10-14,17,19-20H2,1-3H3,(H,37,40)/t26-,27-,28-,29+,30?,31-/m1/s1
InChIKeyVWOLQCVVABTFAB-RZBLYOKPSA-N
XLogP4.02
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.74
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide (CID 11541583) is (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide is CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CC[C@H](C(C)C)C2=O)C1.
What is the InChIKey of (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide?
The InChIKey is VWOLQCVVABTFAB-RZBLYOKPSA-N. The full InChI is InChI=1S/C33H45F2N3O4/c1-4-14-42-26-19-28(36-20-26)31(39)29(17-23-15-24(34)18-25(35)16-23)37-32(40)30(11-10-22-8-6-5-7-9-22)38-13-12-27(21(2)3)33(38)41/h5-9,15-16,18,21,26-31,36,39H,4,10-14,17,19-20H2,1-3H3,(H,37,40)/t26-,27-,28-,29+,30?,31-/m1/s1.
What are the key properties of (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide?
(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide has a molecular weight of 585.74 g/mol, XLogP of 4.02, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide is sourced from PubChem (CID 11541583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).