1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C32H34F3N3O5 — CID 21042336

IUPAC1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C32H34F3N3O5/c1-20-8-6-9-21(2)29(20)43-18-27(39)37-25(15-22-10-4-3-5-11-22)28(40)31(42)38-19-32(34,35)16-26(38)30(41)36-17-23-12-7-13-24(33)14-23/h3-14,25-26,28,40H,15-19H2,1-2H3,(H,36,41)(H,37,39)
InChIKeyROXFHQKIPKMKMQ-UHFFFAOYSA-N
MW597.63 g/mol
LogP3.46
Rot. Bonds11

About 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide

1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 21042336) has the molecular formula C32H34F3N3O5 and a molecular weight of 597.63 g/mol. Its IUPAC name is 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID21042336
Molecular FormulaC32H34F3N3O5
Molecular Weight597.63 g/mol
Exact Mass597.25
IUPAC Name1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C32H34F3N3O5/c1-20-8-6-9-21(2)29(20)43-18-27(39)37-25(15-22-10-4-3-5-11-22)28(40)31(42)38-19-32(34,35)16-26(38)30(41)36-17-23-12-7-13-24(33)14-23/h3-14,25-26,28,40H,15-19H2,1-2H3,(H,36,41)(H,37,39)
InChIKeyROXFHQKIPKMKMQ-UHFFFAOYSA-N
XLogP3.46
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 21043003
prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682103
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142195114
oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043103
(4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 139762668
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682271
N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 58805301
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
CID 71209551
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 58682387
4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 21042757
N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 71209563
4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
CID 21042767

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 21042336) is 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide is Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ROXFHQKIPKMKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O5/c1-20-8-6-9-21(2)29(20)43-18-27(39)37-25(15-22-10-4-3-5-11-22)28(40)31(42)38-19-32(34,35)16-26(38)30(41)36-17-23-12-7-13-24(33)14-23/h3-14,25-26,28,40H,15-19H2,1-2H3,(H,36,41)(H,37,39).
What are the key properties of 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 597.63 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21042336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).