oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C28H33F2N3O6 — CID 21043103

IUPACoxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCc1ccccc1CNC(=O)C1CC(F)(F)CN1C(=O)C(O)C(Cc1ccccc1)NC(=O)OC1CCOC1
InChIInChI=1S/C28H33F2N3O6/c1-18-7-5-6-10-20(18)15-31-25(35)23-14-28(29,30)17-33(23)26(36)24(34)22(13-19-8-3-2-4-9-19)32-27(37)39-21-11-12-38-16-21/h2-10,21-24,34H,11-17H2,1H3,(H,31,35)(H,32,37)
InChIKeyAGKZCTWBJWYOCT-UHFFFAOYSA-N
MW545.58 g/mol
LogP2.33
Rot. Bonds9

About oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 21043103) has the molecular formula C28H33F2N3O6 and a molecular weight of 545.58 g/mol. Its IUPAC name is oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID21043103
Molecular FormulaC28H33F2N3O6
Molecular Weight545.58 g/mol
Exact Mass545.23
IUPAC Nameoxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCc1ccccc1CNC(=O)C1CC(F)(F)CN1C(=O)C(O)C(Cc1ccccc1)NC(=O)OC1CCOC1
InChIInChI=1S/C28H33F2N3O6/c1-18-7-5-6-10-20(18)15-31-25(35)23-14-28(29,30)17-33(23)26(36)24(34)22(13-19-8-3-2-4-9-19)32-27(37)39-21-11-12-38-16-21/h2-10,21-24,34H,11-17H2,1H3,(H,31,35)(H,32,37)
InChIKeyAGKZCTWBJWYOCT-UHFFFAOYSA-N
XLogP2.33
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(5R)-1,3-dioxepan-5-yl] N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 46230662
1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 21042336
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
CID 71209551
oxolan-3-ylmethyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043111
N-[4-[2-[(2-chlorophenyl)methylcarbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 21042862
(4-methoxycyclohexyl) N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682251
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)-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
(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

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 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) is oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is Cc1ccccc1CNC(=O)C1CC(F)(F)CN1C(=O)C(O)C(Cc1ccccc1)NC(=O)OC1CCOC1.
What is the InChIKey of oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is AGKZCTWBJWYOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O6/c1-18-7-5-6-10-20(18)15-31-25(35)23-14-28(29,30)17-33(23)26(36)24(34)22(13-19-8-3-2-4-9-19)32-27(37)39-21-11-12-38-16-21/h2-10,21-24,34H,11-17H2,1H3,(H,31,35)(H,32,37).
What are the key properties of oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 545.58 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 21043103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).