N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid

C62H70F6N4O10 — CID 160951753

IUPACN-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid
SMILESC.CC1(C)O[C@@H]([C@@H](Cc2ccccc2)NCc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.CC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C30H33F3N2O3.C23H27F3N2O3.C8H6O4.CH4/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);1H4/t24-,25-,26+,27+;17-,18-,19+,20+;;/m11../s1
InChIKeySVVUTOTWLYZROY-XHNXQKJESA-N
MW1145.25 g/mol
LogP10.28
Rot. Bonds19

About N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid (PubChem CID 160951753) has the molecular formula C62H70F6N4O10 and a molecular weight of 1145.25 g/mol. Its IUPAC name is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid.

Molecular Properties

Compound NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid
PubChem CID160951753
Molecular FormulaC62H70F6N4O10
Molecular Weight1145.25 g/mol
Exact Mass1144.50
IUPAC NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid
SMILESC.CC1(C)O[C@@H]([C@@H](Cc2ccccc2)NCc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.CC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C30H33F3N2O3.C23H27F3N2O3.C8H6O4.CH4/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);1H4/t24-,25-,26+,27+;17-,18-,19+,20+;;/m11../s1
InChIKeySVVUTOTWLYZROY-XHNXQKJESA-N
XLogP10.28
TPSA207.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.25
LogP ≤ 510.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(2R)-2-amino-2-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]ethyl]phenyl]phthalic acid
CID 141947949
N-[5-amino-3-(2-hydroxypropan-2-yloxy)-1-phenylpentan-2-yl]-2,2,2-trifluoroacetamide;ethane;phthalic acid;toluene
CID 141947952
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
CID 157229816
CID 157229816
N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid
CID 158180970
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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid
CID 159012531
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
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid
CID 161322421
(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid
CID 161509509
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-[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;phthalic acid
CID 161551242
2-[4-[[[(4R,5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid
CID 57984415
2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid
CID 70931017

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid?
The IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid (CID 160951753) is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid.
What is the SMILES notation for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid?
The canonical SMILES for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid is C.CC1(C)O[C@@H]([C@@H](Cc2ccccc2)NCc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.CC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid?
The InChIKey is SVVUTOTWLYZROY-XHNXQKJESA-N. The full InChI is InChI=1S/C30H33F3N2O3.C23H27F3N2O3.C8H6O4.CH4/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);1H4/t24-,25-,26+,27+;17-,18-,19+,20+;;/m11../s1.
What are the key properties of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid?
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid has a molecular weight of 1145.25 g/mol, XLogP of 10.28, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid is sourced from PubChem (CID 160951753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).