(3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C20H20F5N3O6 — CID 162569187

IUPAC(3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CC(F)(F)CC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H20F5N3O6/c1-10(26-16(32)11-3-2-4-12(5-11)20(23,24)25)18(34)28-9-19(21,22)7-14(28)17(33)27-13(8-29)6-15(30)31/h2-5,8,10,13-14H,6-7,9H2,1H3,(H,26,32)(H,27,33)(H,30,31)/t10-,13-,14?/m0/s1
InChIKeyVVNPOBJGMSKRME-ARNFLCCRSA-N
MW493.39 g/mol
LogP1.22
Rot. Bonds8

About (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 162569187) has the molecular formula C20H20F5N3O6 and a molecular weight of 493.39 g/mol. Its IUPAC name is (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID162569187
Molecular FormulaC20H20F5N3O6
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name(3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CC(F)(F)CC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H20F5N3O6/c1-10(26-16(32)11-3-2-4-12(5-11)20(23,24)25)18(34)28-9-19(21,22)7-14(28)17(33)27-13(8-29)6-15(30)31/h2-5,8,10,13-14H,6-7,9H2,1H3,(H,26,32)(H,27,33)(H,30,31)/t10-,13-,14?/m0/s1
InChIKeyVVNPOBJGMSKRME-ARNFLCCRSA-N
XLogP1.22
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 162569186
3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623678
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzamide
CID 94667832
3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(propanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001725
(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59696800
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977577
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-(4-chloro-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 113484980

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 162569187) is (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CC(F)(F)CC1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is VVNPOBJGMSKRME-ARNFLCCRSA-N. The full InChI is InChI=1S/C20H20F5N3O6/c1-10(26-16(32)11-3-2-4-12(5-11)20(23,24)25)18(34)28-9-19(21,22)7-14(28)17(33)27-13(8-29)6-15(30)31/h2-5,8,10,13-14H,6-7,9H2,1H3,(H,26,32)(H,27,33)(H,30,31)/t10-,13-,14?/m0/s1.
What are the key properties of (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 493.39 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162569187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).