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

C31H39F3N6O8 — CID 56652093

About (2S)-N-[(2S)-1-amino-3-[3-(3-nitrophenyl)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-(3-nitrophenyl)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 56652093) has the molecular formula C31H39F3N6O8 and a molecular weight of 680.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-[3-(3-nitrophenyl)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-(3-nitrophenyl)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: 56652093
• Molecular Formula: C31H39F3N6O8
• Molecular Weight: 680.68 g/mol
• Exact Mass: 680.28
• IUPAC Name: (2S)-N-[(2S)-1-amino-3-[3-(3-nitrophenyl)phenyl]-1-oxopropan-2-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)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1)C(N)=O)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H38N6O6.C2HF3O2/c1-17(2)25(33-27(37)18(3)31-4)29(39)34-13-7-12-24(34)28(38)32-23(26(30)36)15-19-8-5-9-20(14-19)21-10-6-11-22(16-21)35(40)41;3-2(4,5)1(6)7/h5-6,8-11,14,16-18,23-25,31H,7,12-13,15H2,1-4H3,(H2,30,36)(H,32,38)(H,33,37);(H,6,7)/t18-,23-,24-,25-;/m0./s1
• InChIKey: NCVUTGHGOIZOGQ-RMDPJSDZSA-N
• XLogP: 2.15
• TPSA: 214.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.68
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-[3-(3-nitrophenyl)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-(3-nitrophenyl)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 56652093) is (2S)-N-[(2S)-1-amino-3-[3-(3-nitrophenyl)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-(3-nitrophenyl)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-(3-nitrophenyl)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(-c2cccc([N+](=O)[O-])c2)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-(3-nitrophenyl)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 NCVUTGHGOIZOGQ-RMDPJSDZSA-N. The full InChI is InChI=1S/C29H38N6O6.C2HF3O2/c1-17(2)25(33-27(37)18(3)31-4)29(39)34-13-7-12-24(34)28(38)32-23(26(30)36)15-19-8-5-9-20(14-19)21-10-6-11-22(16-21)35(40)41;3-2(4,5)1(6)7/h5-6,8-11,14,16-18,23-25,31H,7,12-13,15H2,1-4H3,(H2,30,36)(H,32,38)(H,33,37);(H,6,7)/t18-,23-,24-,25-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-amino-3-[3-(3-nitrophenyl)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-(3-nitrophenyl)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 680.68 g/mol, XLogP of 2.15, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-3-[3-(3-nitrophenyl)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 56652093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).