(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide

C29H37F2N3O5 — CID 143016722

IUPAC(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)[C@H]1C(=O)NCC(C)(C)C
InChIInChI=1S/C29H37F2N3O5/c1-17-20(12-9-13-22(17)35)25(37)33-21(14-19-10-7-6-8-11-19)24(36)27(39)34-16-29(30,31)18(2)23(34)26(38)32-15-28(3,4)5/h6-13,18,21,23-24,35-36H,14-16H2,1-5H3,(H,32,38)(H,33,37)/t18?,21-,23-,24-/m0/s1
InChIKeyUQNDKCRLZATEBH-ARCKOIKESA-N
MW545.63 g/mol
LogP3.05
Rot. Bonds8

About (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide

(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 143016722) has the molecular formula C29H37F2N3O5 and a molecular weight of 545.63 g/mol. Its IUPAC name is (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide
PubChem CID143016722
Molecular FormulaC29H37F2N3O5
Molecular Weight545.63 g/mol
Exact Mass545.27
IUPAC Name(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)[C@H]1C(=O)NCC(C)(C)C
InChIInChI=1S/C29H37F2N3O5/c1-17-20(12-9-13-22(17)35)25(37)33-21(14-19-10-7-6-8-11-19)24(36)27(39)34-16-29(30,31)18(2)23(34)26(38)32-15-28(3,4)5/h6-13,18,21,23-24,35-36H,14-16H2,1-5H3,(H,32,38)(H,33,37)/t18?,21-,23-,24-/m0/s1
InChIKeyUQNDKCRLZATEBH-ARCKOIKESA-N
XLogP3.05
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide
CID 163585952
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide
CID 163921562
N-ethyl-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043057
4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 149403984
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 514623
(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
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide
CID 142194878
(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 10184528
4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 143016739
N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 162598877
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide (CID 143016722) is (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)[C@H]1C(=O)NCC(C)(C)C.
What is the InChIKey of (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide?
The InChIKey is UQNDKCRLZATEBH-ARCKOIKESA-N. The full InChI is InChI=1S/C29H37F2N3O5/c1-17-20(12-9-13-22(17)35)25(37)33-21(14-19-10-7-6-8-11-19)24(36)27(39)34-16-29(30,31)18(2)23(34)26(38)32-15-28(3,4)5/h6-13,18,21,23-24,35-36H,14-16H2,1-5H3,(H,32,38)(H,33,37)/t18?,21-,23-,24-/m0/s1.
What are the key properties of (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide?
(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143016722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).