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

C27H41F2N3O4 — CID 11504414

IUPAC(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
SMILESCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)C1
InChIInChI=1S/C27H41F2N3O4/c1-5-8-36-22-14-23(30-15-22)25(33)24(12-18-10-20(28)13-21(29)11-18)31-26(34)17(4)32-7-6-19(27(32)35)9-16(2)3/h10-11,13,16-17,19,22-25,30,33H,5-9,12,14-15H2,1-4H3,(H,31,34)/t17-,19+,22+,23+,24-,25+/m0/s1
InChIKeyBJPUGAOPNNOBLI-GISBNZKNSA-N
MW509.64 g/mol
LogP2.79
Rot. Bonds12

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

(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide (PubChem CID 11504414) has the molecular formula C27H41F2N3O4 and a molecular weight of 509.64 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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide.

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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
PubChem CID11504414
Molecular FormulaC27H41F2N3O4
Molecular Weight509.64 g/mol
Exact Mass509.31
IUPAC Name(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
SMILESCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)C1
InChIInChI=1S/C27H41F2N3O4/c1-5-8-36-22-14-23(30-15-22)25(33)24(12-18-10-20(28)13-21(29)11-18)31-26(34)17(4)32-7-6-19(27(32)35)9-16(2)3/h10-11,13,16-17,19,22-25,30,33H,5-9,12,14-15H2,1-4H3,(H,31,34)/t17-,19+,22+,23+,24-,25+/m0/s1
InChIKeyBJPUGAOPNNOBLI-GISBNZKNSA-N
XLogP2.79
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 52.79
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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide 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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide (CID 11504414) is (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide.
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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide is CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
The InChIKey is BJPUGAOPNNOBLI-GISBNZKNSA-N. The full InChI is InChI=1S/C27H41F2N3O4/c1-5-8-36-22-14-23(30-15-22)25(33)24(12-18-10-20(28)13-21(29)11-18)31-26(34)17(4)32-7-6-19(27(32)35)9-16(2)3/h10-11,13,16-17,19,22-25,30,33H,5-9,12,14-15H2,1-4H3,(H,31,34)/t17-,19+,22+,23+,24-,25+/m0/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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide has a molecular weight of 509.64 g/mol, XLogP of 2.79, 12 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-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide is sourced from PubChem (CID 11504414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).