(2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C33H44F3N5O6 — CID 56652442

IUPAC(2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(-c2c(C)cccc2C)c1)C(N)=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43N5O4.C2HF3O2/c1-18(2)27(35-29(38)21(5)33-6)31(40)36-15-9-14-25(36)30(39)34-24(28(32)37)17-22-12-8-13-23(16-22)26-19(3)10-7-11-20(26)4;3-2(4,5)1(6)7/h7-8,10-13,16,18,21,24-25,27,33H,9,14-15,17H2,1-6H3,(H2,32,37)(H,34,39)(H,35,38);(H,6,7)/t21-,24-,25-,27-;/m0./s1
InChIKeyKHMYAFBUOAELBS-JOTAPHOWSA-N
MW663.74 g/mol
LogP2.86
Rot. Bonds11

About (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 56652442) has the molecular formula C33H44F3N5O6 and a molecular weight of 663.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID56652442
Molecular FormulaC33H44F3N5O6
Molecular Weight663.74 g/mol
Exact Mass663.32
IUPAC Name(2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(-c2c(C)cccc2C)c1)C(N)=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43N5O4.C2HF3O2/c1-18(2)27(35-29(38)21(5)33-6)31(40)36-15-9-14-25(36)30(39)34-24(28(32)37)17-22-12-8-13-23(16-22)26-19(3)10-7-11-20(26)4;3-2(4,5)1(6)7/h7-8,10-13,16,18,21,24-25,27,33H,9,14-15,17H2,1-6H3,(H2,32,37)(H,34,39)(H,35,38);(H,6,7)/t21-,24-,25-,27-;/m0./s1
InChIKeyKHMYAFBUOAELBS-JOTAPHOWSA-N
XLogP2.86
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.74
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 56652442) is (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(-c2c(C)cccc2C)c1)C(N)=O)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KHMYAFBUOAELBS-JOTAPHOWSA-N. The full InChI is InChI=1S/C31H43N5O4.C2HF3O2/c1-18(2)27(35-29(38)21(5)33-6)31(40)36-15-9-14-25(36)30(39)34-24(28(32)37)17-22-12-8-13-23(16-22)26-19(3)10-7-11-20(26)4;3-2(4,5)1(6)7/h7-8,10-13,16,18,21,24-25,27,33H,9,14-15,17H2,1-6H3,(H2,32,37)(H,34,39)(H,35,38);(H,6,7)/t21-,24-,25-,27-;/m0./s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 663.74 g/mol, XLogP of 2.86, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56652442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).