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

C23H33F3N4O3 — CID 59581370

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1N(CCc1ccccc1)C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C23H33F3N4O3/c1-4-17(27)20(31)28-19(15(2)3)21(32)29-13-8-11-18(29)30(22(33)23(24,25)26)14-12-16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,4,8,11-14,27H2,1-3H3,(H,28,31)/t17-,18+,19-/m0/s1
InChIKeyRRHLOZFJFSHCMN-OTWHNJEPSA-N
MW470.54 g/mol
LogP2.45
Rot. Bonds9

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

(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide (PubChem CID 59581370) has the molecular formula C23H33F3N4O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide
PubChem CID59581370
Molecular FormulaC23H33F3N4O3
Molecular Weight470.54 g/mol
Exact Mass470.25
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1N(CCc1ccccc1)C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C23H33F3N4O3/c1-4-17(27)20(31)28-19(15(2)3)21(32)29-13-8-11-18(29)30(22(33)23(24,25)26)14-12-16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,4,8,11-14,27H2,1-3H3,(H,28,31)/t17-,18+,19-/m0/s1
InChIKeyRRHLOZFJFSHCMN-OTWHNJEPSA-N
XLogP2.45
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide (CID 59581370) is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide is CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1N(CCc1ccccc1)C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide?
The InChIKey is RRHLOZFJFSHCMN-OTWHNJEPSA-N. The full InChI is InChI=1S/C23H33F3N4O3/c1-4-17(27)20(31)28-19(15(2)3)21(32)29-13-8-11-18(29)30(22(33)23(24,25)26)14-12-16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,4,8,11-14,27H2,1-3H3,(H,28,31)/t17-,18+,19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide?
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide has a molecular weight of 470.54 g/mol, XLogP of 2.45, 9 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-[(2R)-2-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]butan-2-yl]butanamide is sourced from PubChem (CID 59581370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).