N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid
C61H66F6N4O10 — CID 157225171
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid
SMILESCC1(C)OC([C@@H](Cc2ccccc2)NCc2ccccc2)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.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C30H33F3N2O3.C23H27F3N2O3.C8H6O4/c1-29(2)37-26(24(18-21-12-6-3-7-13-21)34-20-23-16-10-5-11-17-23)27(38-29)25(35-28(36)30(31,32)33)19-22-14-8-4-9-15-22;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/h3-17,24-27,34H,18-20H2,1-2H3,(H,35,36);3-12,17-20H,13-14,27H2,1-2H3,(H,28,29);1-4H,(H,9,10)(H,11,12)/t24-,25-,26?,27?;17-,18-,19?,20?;/m11./s1
InChIKeyATLJTBFBZWAVSS-QQDGBLKKSA-N
MW1129.20 g/mol
LogP9.65
Rot. Bonds19
About N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid
N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid (PubChem CID 157225171) has the molecular formula C61H66F6N4O10 and a molecular weight of 1129.20 g/mol. Its IUPAC name is N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid.
Molecular Properties
| Compound Name | N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid |
|---|---|
| PubChem CID | 157225171 |
| Molecular Formula | C61H66F6N4O10 |
| Molecular Weight | 1129.20 g/mol |
| Exact Mass | 1128.47 |
| IUPAC Name | N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid |
| SMILES | CC1(C)OC([C@@H](Cc2ccccc2)NCc2ccccc2)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.O=C(O)c1ccccc1C(=O)O |
| InChI | InChI=1S/C30H33F3N2O3.C23H27F3N2O3.C8H6O4/c1-29(2)37-26(24(18-21-12-6-3-7-13-21)34-20-23-16-10-5-11-17-23)27(38-29)25(35-28(36)30(31,32)33)19-22-14-8-4-9-15-22;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/h3-17,24-27,34H,18-20H2,1-2H3,(H,35,36);3-12,17-20H,13-14,27H2,1-2H3,(H,28,29);1-4H,(H,9,10)(H,11,12)/t24-,25-,26?,27?;17-,18-,19?,20?;/m11./s1 |
| InChIKey | ATLJTBFBZWAVSS-QQDGBLKKSA-N |
| XLogP | 9.65 |
| TPSA | 207.77 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 81 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1129.20 |
| LogP ≤ 5 | 9.65 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid?
The IUPAC name of N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid (CID 157225171) is N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid.
What is the SMILES notation for N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid?
The canonical SMILES for N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid is CC1(C)OC([C@@H](Cc2ccccc2)NCc2ccccc2)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.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid?
The InChIKey is ATLJTBFBZWAVSS-QQDGBLKKSA-N. The full InChI is InChI=1S/C30H33F3N2O3.C23H27F3N2O3.C8H6O4/c1-29(2)37-26(24(18-21-12-6-3-7-13-21)34-20-23-16-10-5-11-17-23)27(38-29)25(35-28(36)30(31,32)33)19-22-14-8-4-9-15-22;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/h3-17,24-27,34H,18-20H2,1-2H3,(H,35,36);3-12,17-20H,13-14,27H2,1-2H3,(H,28,29);1-4H,(H,9,10)(H,11,12)/t24-,25-,26?,27?;17-,18-,19?,20?;/m11./s1.
What are the key properties of N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid?
N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid has a molecular weight of 1129.20 g/mol, XLogP of 9.65, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid is sourced from PubChem (CID 157225171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157225171 — identifiers, structure, computed properties (public domain)
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