(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide

C27H41F2N3O4 — CID 11677867

IUPAC(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide
SMILESCCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O
InChIInChI=1S/C27H41F2N3O4/c1-4-6-7-19-8-9-32(27(19)35)17(3)26(34)31-24(13-18-11-20(28)14-21(29)12-18)25(33)23-15-22(16-30-23)36-10-5-2/h11-12,14,17,19,22-25,30,33H,4-10,13,15-16H2,1-3H3,(H,31,34)/t17-,19-,22+,23+,24-,25+/m0/s1
InChIKeyNCNBQNSEYDEPDM-NNMAOJKYSA-N
MW509.64 g/mol
LogP2.94
Rot. Bonds13

About (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide

(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide (PubChem CID 11677867) has the molecular formula C27H41F2N3O4 and a molecular weight of 509.64 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide
PubChem CID11677867
Molecular FormulaC27H41F2N3O4
Molecular Weight509.64 g/mol
Exact Mass509.31
IUPAC Name(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide
SMILESCCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O
InChIInChI=1S/C27H41F2N3O4/c1-4-6-7-19-8-9-32(27(19)35)17(3)26(34)31-24(13-18-11-20(28)14-21(29)12-18)25(33)23-15-22(16-30-23)36-10-5-2/h11-12,14,17,19,22-25,30,33H,4-10,13,15-16H2,1-3H3,(H,31,34)/t17-,19-,22+,23+,24-,25+/m0/s1
InChIKeyNCNBQNSEYDEPDM-NNMAOJKYSA-N
XLogP2.94
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide (CID 11677867) is (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide is CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide?
The InChIKey is NCNBQNSEYDEPDM-NNMAOJKYSA-N. The full InChI is InChI=1S/C27H41F2N3O4/c1-4-6-7-19-8-9-32(27(19)35)17(3)26(34)31-24(13-18-11-20(28)14-21(29)12-18)25(33)23-15-22(16-30-23)36-10-5-2/h11-12,14,17,19,22-25,30,33H,4-10,13,15-16H2,1-3H3,(H,31,34)/t17-,19-,22+,23+,24-,25+/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide?
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide has a molecular weight of 509.64 g/mol, XLogP of 2.94, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]propanamide is sourced from PubChem (CID 11677867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).