(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide

C25H29F3N4O3 — CID 69283054

IUPAC(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESN[C@@H]1CCN(C(=O)CCC(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)18-7-4-8-20(15-18)30-24(35)21(10-9-17-5-2-1-3-6-17)31-22(33)11-12-23(34)32-14-13-19(29)16-32/h1-8,15,19,21H,9-14,16,29H2,(H,30,35)(H,31,33)/t19-,21+/m1/s1
InChIKeyGPZCZCGKGVTDMU-CTNGQTDRSA-N
MW490.53 g/mol
LogP3.10
Rot. Bonds9

About (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide

(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 69283054) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID69283054
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESN[C@@H]1CCN(C(=O)CCC(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)18-7-4-8-20(15-18)30-24(35)21(10-9-17-5-2-1-3-6-17)31-22(33)11-12-23(34)32-14-13-19(29)16-32/h1-8,15,19,21H,9-14,16,29H2,(H,30,35)(H,31,33)/t19-,21+/m1/s1
InChIKeyGPZCZCGKGVTDMU-CTNGQTDRSA-N
XLogP3.10
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide
CID 59366866
[(3R)-1-[(3S)-3-azaniumyl-4-oxo-4-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butanoyl]pyrrolidin-3-yl]azanium dichloride
CID 87430938
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one
CID 56551539
[(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium
CID 59366825
3-(3-methylpiperidin-1-yl)-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
CID 108952355
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate
CID 70890632
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
N-[3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide (CID 69283054) is (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide is N[C@@H]1CCN(C(=O)CCC(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is GPZCZCGKGVTDMU-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c26-25(27,28)18-7-4-8-20(15-18)30-24(35)21(10-9-17-5-2-1-3-6-17)31-22(33)11-12-23(34)32-14-13-19(29)16-32/h1-8,15,19,21H,9-14,16,29H2,(H,30,35)(H,31,33)/t19-,21+/m1/s1.
What are the key properties of (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide?
(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 490.53 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 69283054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).