(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C28H30F6N6O6 — CID 175811485

About (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175811485) has the molecular formula C28H30F6N6O6 and a molecular weight of 660.57 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175811485
• Molecular Formula: C28H30F6N6O6
• Molecular Weight: 660.57 g/mol
• Exact Mass: 660.21
• IUPAC Name: (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](C#N)CN2C(=O)[C@H](N)CCc2ccccc2)cc1
• InChI: InChI=1S/C24H28N6O2.2C2HF3O2/c25-13-18-12-21(23(31)29-14-17-6-9-19(10-7-17)22(27)28)30(15-18)24(32)20(26)11-8-16-4-2-1-3-5-16;2*3-2(4,5)1(6)7/h1-7,9-10,18,20-21H,8,11-12,14-15,26H2,(H3,27,28)(H,29,31);2*(H,6,7)/t18-,20-,21+;;/m1../s1
• InChIKey: KJNBGFSQHDLZPN-KCGNQKJDSA-N
• XLogP: 2.55
• TPSA: 223.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.57
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175811485) is (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](C#N)CN2C(=O)[C@H](N)CCc2ccccc2)cc1.

What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KJNBGFSQHDLZPN-KCGNQKJDSA-N. The full InChI is InChI=1S/C24H28N6O2.2C2HF3O2/c25-13-18-12-21(23(31)29-14-17-6-9-19(10-7-17)22(27)28)30(15-18)24(32)20(26)11-8-16-4-2-1-3-5-16;2*3-2(4,5)1(6)7/h1-7,9-10,18,20-21H,8,11-12,14-15,26H2,(H3,27,28)(H,29,31);2*(H,6,7)/t18-,20-,21+;;/m1../s1.

What are the key properties of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 660.57 g/mol, XLogP of 2.55, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175811485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).