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

C60H74F6N4O10S — CID 161322421

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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid
SMILESCC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.CCCCN[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F.CSC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C27H35F3N2O3.C23H27F3N2O3.C8H6O4.C2H6S/c1-4-5-16-31-21(17-19-12-8-6-9-13-19)23-24(35-26(2,3)34-23)22(32-25(33)27(28,29)30)18-20-14-10-7-11-15-20;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;1-3-2/h6-15,21-24,31H,4-5,16-18H2,1-3H3,(H,32,33);3-12,17-20H,13-14,27H2,1-2H3,(H,28,29);1-4H,(H,9,10)(H,11,12);1-2H3/t21-,22-,23+,24+;17-,18-,19+,20+;;/m11../s1
InChIKeyVKHYXAAOYAUSCR-HDSIEPCOSA-N
MW1157.32 g/mol
LogP10.23
Rot. Bonds20

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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid (PubChem CID 161322421) has the molecular formula C60H74F6N4O10S and a molecular weight of 1157.32 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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid
PubChem CID161322421
Molecular FormulaC60H74F6N4O10S
Molecular Weight1157.32 g/mol
Exact Mass1156.50
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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid
SMILESCC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.CCCCN[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F.CSC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C27H35F3N2O3.C23H27F3N2O3.C8H6O4.C2H6S/c1-4-5-16-31-21(17-19-12-8-6-9-13-19)23-24(35-26(2,3)34-23)22(32-25(33)27(28,29)30)18-20-14-10-7-11-15-20;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;1-3-2/h6-15,21-24,31H,4-5,16-18H2,1-3H3,(H,32,33);3-12,17-20H,13-14,27H2,1-2H3,(H,28,29);1-4H,(H,9,10)(H,11,12);1-2H3/t21-,22-,23+,24+;17-,18-,19+,20+;;/m11../s1
InChIKeyVKHYXAAOYAUSCR-HDSIEPCOSA-N
XLogP10.23
TPSA207.77 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001157.32
LogP ≤ 510.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid with MolForge

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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
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-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methane;phthalic acid
CID 160951753
(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

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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid (CID 161322421) 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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid is CC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.CCCCN[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F.CSC.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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid?
The InChIKey is VKHYXAAOYAUSCR-HDSIEPCOSA-N. The full InChI is InChI=1S/C27H35F3N2O3.C23H27F3N2O3.C8H6O4.C2H6S/c1-4-5-16-31-21(17-19-12-8-6-9-13-19)23-24(35-26(2,3)34-23)22(32-25(33)27(28,29)30)18-20-14-10-7-11-15-20;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;1-3-2/h6-15,21-24,31H,4-5,16-18H2,1-3H3,(H,32,33);3-12,17-20H,13-14,27H2,1-2H3,(H,28,29);1-4H,(H,9,10)(H,11,12);1-2H3/t21-,22-,23+,24+;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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid has a molecular weight of 1157.32 g/mol, XLogP of 10.23, 20 rotatable bonds, 6 hydrogen bond donors, and 11 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-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;methylsulfanylmethane;phthalic acid is sourced from PubChem (CID 161322421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).