(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C24H27F6N5O6 — CID 155559602

About (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155559602) has the molecular formula C24H27F6N5O6 and a molecular weight of 595.50 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155559602
• Molecular Formula: C24H27F6N5O6
• Molecular Weight: 595.50 g/mol
• Exact Mass: 595.19
• IUPAC Name: (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1
• InChIKey: GEJSXHIYLBBIKS-LWPKXAGOSA-N
• XLogP: 2.11
• TPSA: 188.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155559602) is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GEJSXHIYLBBIKS-LWPKXAGOSA-N. The full InChI is InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1.

What are the key properties of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155559602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).