(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C33H39Cl2F3N8O6 — CID 56651069

About (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 56651069) has the molecular formula C33H39Cl2F3N8O6 and a molecular weight of 771.62 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-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,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 56651069
• Molecular Formula: C33H39Cl2F3N8O6
• Molecular Weight: 771.62 g/mol
• Exact Mass: 770.23
• IUPAC Name: (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](n2cc(-c3ccc(Cl)c(Cl)c3)nn2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H38Cl2N8O4.C2HF3O2/c1-17(2)27(37-29(43)18(3)35-4)31(45)40-15-21(41-16-25(38-39-41)20-10-11-22(32)23(33)13-20)14-26(40)30(44)36-24(28(34)42)12-19-8-6-5-7-9-19;3-2(4,5)1(6)7/h5-11,13,16-18,21,24,26-27,35H,12,14-15H2,1-4H3,(H2,34,42)(H,36,44)(H,37,43);(H,6,7)/t18-,21+,24-,26-,27-;/m0./s1
• InChIKey: VMEVKTWBSAWLBS-FMKRRPHJSA-N
• XLogP: 2.99
• TPSA: 201.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.62
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-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,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 56651069) is (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-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,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-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,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-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)N1C[C@H](n2cc(-c3ccc(Cl)c(Cl)c3)nn2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VMEVKTWBSAWLBS-FMKRRPHJSA-N. The full InChI is InChI=1S/C31H38Cl2N8O4.C2HF3O2/c1-17(2)27(37-29(43)18(3)35-4)31(45)40-15-21(41-16-25(38-39-41)20-10-11-22(32)23(33)13-20)14-26(40)30(44)36-24(28(34)42)12-19-8-6-5-7-9-19;3-2(4,5)1(6)7/h5-11,13,16-18,21,24,26-27,35H,12,14-15H2,1-4H3,(H2,34,42)(H,36,44)(H,37,43);(H,6,7)/t18-,21+,24-,26-,27-;/m0./s1.

What are the key properties of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-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 771.62 g/mol, XLogP of 2.99, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-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 56651069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).