bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol

C54H64F6N4O10 — CID 159350682

About bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol

bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol (PubChem CID 159350682) has the molecular formula C54H64F6N4O10 and a molecular weight of 1043.11 g/mol. Its IUPAC name is bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol.

Molecular Properties

• Compound Name: bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol
• PubChem CID: 159350682
• Molecular Formula: C54H64F6N4O10
• Molecular Weight: 1043.11 g/mol
• Exact Mass: 1042.45
• IUPAC Name: bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol
• SMILES: CC1(C)OC([C@H](N)Cc2ccccc2)C([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.CC1(C)OC([C@H](N)Cc2ccccc2)C([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.OC(O)c1ccccc1C(O)O
• InChI: InChI=1S/2C23H27F3N2O3.C8H10O4/c2*1-22(2)30-19(17(27)13-15-9-5-3-6-10-15)20(31-22)18(28-21(29)23(24,25)26)14-16-11-7-4-8-12-16;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*3-12,17-20H,13-14,27H2,1-2H3,(H,28,29);1-4,7-12H/t2*17-,18-,19?,20?;/m11./s1
• InChIKey: LHHAHQXWAJPWBW-WICJYTJKSA-N
• XLogP: 6.39
• TPSA: 228.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1043.11
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol?

The IUPAC name of bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol (CID 159350682) is bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol.

What is the SMILES notation for bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol?

The canonical SMILES for bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol is CC1(C)OC([C@H](N)Cc2ccccc2)C([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.CC1(C)OC([C@H](N)Cc2ccccc2)C([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.OC(O)c1ccccc1C(O)O.

What is the InChIKey of bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol?

The InChIKey is LHHAHQXWAJPWBW-WICJYTJKSA-N. The full InChI is InChI=1S/2C23H27F3N2O3.C8H10O4/c2*1-22(2)30-19(17(27)13-15-9-5-3-6-10-15)20(31-22)18(28-21(29)23(24,25)26)14-16-11-7-4-8-12-16;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*3-12,17-20H,13-14,27H2,1-2H3,(H,28,29);1-4,7-12H/t2*17-,18-,19?,20?;/m11./s1.

What are the key properties of bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol?

bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol has a molecular weight of 1043.11 g/mol, XLogP of 6.39, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide);[2-(dihydroxymethyl)phenyl]methanediol is sourced from PubChem (CID 159350682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).