N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid

C29H30F3N5O5 — CID 24798294

About N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid

N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 24798294) has the molecular formula C29H30F3N5O5 and a molecular weight of 585.58 g/mol. Its IUPAC name is N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24798294
• Molecular Formula: C29H30F3N5O5
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.22
• IUPAC Name: N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N5O3.C2HF3O2/c1-27(2,3)18-11-9-17(10-12-18)24(34)32-22(16-7-5-4-6-8-16)23(33)25(35)29-19-13-14-20-21(15-19)31-26(28)30-20;3-2(4,5)1(6)7/h4-15,22-23,33H,1-3H3,(H,29,35)(H,32,34)(H3,28,30,31);(H,6,7)/t22-,23+;/m0./s1
• InChIKey: QKXSBOACKDADJN-PEADMDKFSA-N
• XLogP: 4.55
• TPSA: 170.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid (CID 24798294) is N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is QKXSBOACKDADJN-PEADMDKFSA-N. The full InChI is InChI=1S/C27H29N5O3.C2HF3O2/c1-27(2,3)18-11-9-17(10-12-18)24(34)32-22(16-7-5-4-6-8-16)23(33)25(35)29-19-13-14-20-21(15-19)31-26(28)30-20;3-2(4,5)1(6)7/h4-15,22-23,33H,1-3H3,(H,29,35)(H,32,34)(H3,28,30,31);(H,6,7)/t22-,23+;/m0./s1.

What are the key properties of N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid?

N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.58 g/mol, XLogP of 4.55, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24798294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).