(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]propanamide

C26H39F2N3O4 — CID 57394592

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]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](C(C)C)C2=O)C1
InChIInChI=1S/C26H39F2N3O4/c1-5-8-35-20-13-22(29-14-20)24(32)23(11-17-9-18(27)12-19(28)10-17)30-25(33)16(4)31-7-6-21(15(2)3)26(31)34/h9-10,12,15-16,20-24,29,32H,5-8,11,13-14H2,1-4H3,(H,30,33)/t16-,20+,21+,22+,23-,24+/m0/s1
InChIKeyIBXXTGWKFIXDPT-IRYAZXERSA-N
MW495.61 g/mol
LogP2.40
Rot. Bonds11

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]propanamide

(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]propanamide (PubChem CID 57394592) has the molecular formula C26H39F2N3O4 and a molecular weight of 495.61 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]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-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide
PubChem CID57394592
Molecular FormulaC26H39F2N3O4
Molecular Weight495.61 g/mol
Exact Mass495.29
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]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](C(C)C)C2=O)C1
InChIInChI=1S/C26H39F2N3O4/c1-5-8-35-20-13-22(29-14-20)24(32)23(11-17-9-18(27)12-19(28)10-17)30-25(33)16(4)31-7-6-21(15(2)3)26(31)34/h9-10,12,15-16,20-24,29,32H,5-8,11,13-14H2,1-4H3,(H,30,33)/t16-,20+,21+,22+,23-,24+/m0/s1
InChIKeyIBXXTGWKFIXDPT-IRYAZXERSA-N
XLogP2.40
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.40
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]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-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-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-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide (CID 57394592) 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]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-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-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-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-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](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]propanamide?
The InChIKey is IBXXTGWKFIXDPT-IRYAZXERSA-N. The full InChI is InChI=1S/C26H39F2N3O4/c1-5-8-35-20-13-22(29-14-20)24(32)23(11-17-9-18(27)12-19(28)10-17)30-25(33)16(4)31-7-6-21(15(2)3)26(31)34/h9-10,12,15-16,20-24,29,32H,5-8,11,13-14H2,1-4H3,(H,30,33)/t16-,20+,21+,22+,23-,24+/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-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide?
(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]propanamide has a molecular weight of 495.61 g/mol, XLogP of 2.40, 11 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]propanamide is sourced from PubChem (CID 57394592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).