(2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

C33H36F3N3O5 — CID 163789725

IUPAC(2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](CCc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCc1ccccc1F
InChIInChI=1S/C33H36F3N3O5/c1-20-23(13-9-15-26(20)40)29(42)38-25(17-16-21-10-5-4-6-11-21)27(41)31(44)39-19-33(35,36)32(2,3)28(39)30(43)37-18-22-12-7-8-14-24(22)34/h4-15,25,27-28,40-41H,16-19H2,1-3H3,(H,37,43)(H,38,42)/t25-,27-,28+/m0/s1
InChIKeyMVPTVAMQMVSNMX-RZDMPUFOSA-N
MW611.66 g/mol
LogP4.12
Rot. Bonds10

About (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 163789725) has the molecular formula C33H36F3N3O5 and a molecular weight of 611.66 g/mol. Its IUPAC name is (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
PubChem CID163789725
Molecular FormulaC33H36F3N3O5
Molecular Weight611.66 g/mol
Exact Mass611.26
IUPAC Name(2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](CCc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCc1ccccc1F
InChIInChI=1S/C33H36F3N3O5/c1-20-23(13-9-15-26(20)40)29(42)38-25(17-16-21-10-5-4-6-11-21)27(41)31(44)39-19-33(35,36)32(2,3)28(39)30(43)37-18-22-12-7-8-14-24(22)34/h4-15,25,27-28,40-41H,16-19H2,1-3H3,(H,37,43)(H,38,42)/t25-,27-,28+/m0/s1
InChIKeyMVPTVAMQMVSNMX-RZDMPUFOSA-N
XLogP4.12
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.66
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

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-ethyl-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043057
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 514620
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163601030
(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
N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043005
4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 70341988
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 58682203
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(naphthalen-1-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 514468
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 5279003
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10416775
(8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide
CID 142194984

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 163789725) is (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](CCc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCc1ccccc1F.
What is the InChIKey of (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The InChIKey is MVPTVAMQMVSNMX-RZDMPUFOSA-N. The full InChI is InChI=1S/C33H36F3N3O5/c1-20-23(13-9-15-26(20)40)29(42)38-25(17-16-21-10-5-4-6-11-21)27(41)31(44)39-19-33(35,36)32(2,3)28(39)30(43)37-18-22-12-7-8-14-24(22)34/h4-15,25,27-28,40-41H,16-19H2,1-3H3,(H,37,43)(H,38,42)/t25-,27-,28+/m0/s1.
What are the key properties of (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 611.66 g/mol, XLogP of 4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163789725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).