(2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H27F6N5O7 — CID 175888221

About (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175888221) has the molecular formula C26H27F6N5O7 and a molecular weight of 635.52 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175888221
• Molecular Formula: C26H27F6N5O7
• Molecular Weight: 635.52 g/mol
• Exact Mass: 635.18
• IUPAC Name: (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1ccc2c(N)noc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25N5O3.2C2HF3O2/c1-13(21(28)25-11-14-7-8-17-19(9-14)30-27-20(17)23)26-22(29)18-10-16(12-24-18)15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-9,13,16,18,24H,10-12H2,1H3,(H2,23,27)(H,25,28)(H,26,29);2*(H,6,7)/t13-,16-,18+;;/m0../s1
• InChIKey: SUAKDIUMNVQTRW-MYGZGKEZSA-N
• XLogP: 2.94
• TPSA: 196.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175888221) is (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1ccc2c(N)noc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SUAKDIUMNVQTRW-MYGZGKEZSA-N. The full InChI is InChI=1S/C22H25N5O3.2C2HF3O2/c1-13(21(28)25-11-14-7-8-17-19(9-14)30-27-20(17)23)26-22(29)18-10-16(12-24-18)15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-9,13,16,18,24H,10-12H2,1H3,(H2,23,27)(H,25,28)(H,26,29);2*(H,6,7)/t13-,16-,18+;;/m0../s1.

What are the key properties of (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 635.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175888221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).