(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

C46H54F6N4O6 — CID 159836677

About (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (PubChem CID 159836677) has the molecular formula C46H54F6N4O6 and a molecular weight of 872.95 g/mol. Its IUPAC name is (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 159836677
• Molecular Formula: C46H54F6N4O6
• Molecular Weight: 872.95 g/mol
• Exact Mass: 872.39
• IUPAC Name: (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
• SMILES: CC1(C)OC([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)C([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.CC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[C@H]([C@H](N)Cc2ccccc2)O1
• InChI: InChI=1S/C25H26F6N2O4.C21H28N2O2/c1-23(2)36-19(17(32-21(34)24(26,27)28)13-15-9-5-3-6-10-15)20(37-23)18(33-22(35)25(29,30)31)14-16-11-7-4-8-12-16;1-21(2)24-19(17(22)13-15-9-5-3-6-10-15)20(25-21)18(23)14-16-11-7-4-8-12-16/h3-12,17-20H,13-14H2,1-2H3,(H,32,34)(H,33,35);3-12,17-20H,13-14,22-23H2,1-2H3/t17-,18-,19?,20?;17-,18-,19+,20+/m11/s1
• InChIKey: NODWCGHFMXYLCE-UFMNQBFMSA-N
• XLogP: 6.73
• TPSA: 147.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.95
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (CID 159836677) is (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

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

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

What is the InChIKey of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?

The InChIKey is NODWCGHFMXYLCE-UFMNQBFMSA-N. The full InChI is InChI=1S/C25H26F6N2O4.C21H28N2O2/c1-23(2)36-19(17(32-21(34)24(26,27)28)13-15-9-5-3-6-10-15)20(37-23)18(33-22(35)25(29,30)31)14-16-11-7-4-8-12-16;1-21(2)24-19(17(22)13-15-9-5-3-6-10-15)20(25-21)18(23)14-16-11-7-4-8-12-16/h3-12,17-20H,13-14H2,1-2H3,(H,32,34)(H,33,35);3-12,17-20H,13-14,22-23H2,1-2H3/t17-,18-,19?,20?;17-,18-,19+,20+/m11/s1.

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

(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 872.95 g/mol, XLogP of 6.73, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159836677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).