(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide

C25H37F3N4O3 — CID 148863201

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CCN(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C25H37F3N4O3/c1-5-20(29)22(33)30-21(16(2)3)23(34)32-14-9-12-19(32)13-15-31(24(35)25(26,27)28)17(4)18-10-7-6-8-11-18/h6-8,10-11,16-17,19-21H,5,9,12-15,29H2,1-4H3,(H,30,33)/t17-,19+,20+,21+/m1/s1
InChIKeyOZSQFQWDNJEHOK-HZEGPAAWSA-N
MW498.59 g/mol
LogP3.40
Rot. Bonds10

About (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide

(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide (PubChem CID 148863201) has the molecular formula C25H37F3N4O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide
PubChem CID148863201
Molecular FormulaC25H37F3N4O3
Molecular Weight498.59 g/mol
Exact Mass498.28
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CCN(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C25H37F3N4O3/c1-5-20(29)22(33)30-21(16(2)3)23(34)32-14-9-12-19(32)13-15-31(24(35)25(26,27)28)17(4)18-10-7-6-8-11-18/h6-8,10-11,16-17,19-21H,5,9,12-15,29H2,1-4H3,(H,30,33)/t17-,19+,20+,21+/m1/s1
InChIKeyOZSQFQWDNJEHOK-HZEGPAAWSA-N
XLogP3.40
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide
CID 143330095
(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
CID 15948559
N-[(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 96564974
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 143330196
3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 107217984
2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 80549892
3-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 80551170
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 15948569
N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide
CID 11518106
(2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 146587508

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide (CID 148863201) is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide is CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CCN(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide?
The InChIKey is OZSQFQWDNJEHOK-HZEGPAAWSA-N. The full InChI is InChI=1S/C25H37F3N4O3/c1-5-20(29)22(33)30-21(16(2)3)23(34)32-14-9-12-19(32)13-15-31(24(35)25(26,27)28)17(4)18-10-7-6-8-11-18/h6-8,10-11,16-17,19-21H,5,9,12-15,29H2,1-4H3,(H,30,33)/t17-,19+,20+,21+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide?
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide has a molecular weight of 498.59 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide is sourced from PubChem (CID 148863201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).