(2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C36H36F3N5O4 — CID 46905279

About (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46905279) has the molecular formula C36H36F3N5O4 and a molecular weight of 659.71 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46905279
• Molecular Formula: C36H36F3N5O4
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.27
• IUPAC Name: (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Nc2ccccc2)C(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C34H35N5O2.C2HF3O2/c35-32(36)27-20-18-24(19-21-27)23-37-33(40)29-17-10-22-39(29)34(41)31(38-28-15-8-3-9-16-28)30(25-11-4-1-5-12-25)26-13-6-2-7-14-26;3-2(4,5)1(6)7/h1-9,11-16,18-21,29-31,38H,10,17,22-23H2,(H3,35,36)(H,37,40);(H,6,7)/t29-,31+;/m0./s1
• InChIKey: BEDRUHFCUYFKFI-GEEUVROYSA-N
• XLogP: 5.52
• TPSA: 148.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 46905279) is (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Nc2ccccc2)C(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BEDRUHFCUYFKFI-GEEUVROYSA-N. The full InChI is InChI=1S/C34H35N5O2.C2HF3O2/c35-32(36)27-20-18-24(19-21-27)23-37-33(40)29-17-10-22-39(29)34(41)31(38-28-15-8-3-9-16-28)30(25-11-4-1-5-12-25)26-13-6-2-7-14-26;3-2(4,5)1(6)7/h1-9,11-16,18-21,29-31,38H,10,17,22-23H2,(H3,35,36)(H,37,40);(H,6,7)/t29-,31+;/m0./s1.

What are the key properties of (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 659.71 g/mol, XLogP of 5.52, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46905279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).