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

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 NameN-[(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 CID157225171
Molecular FormulaC61H66F6N4O10
Molecular Weight1129.20 g/mol
Exact Mass1128.47
IUPAC NameN-[(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
XLogP9.65
TPSA207.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.20
LogP ≤ 59.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide
CID 59953192
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460
5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 59953198
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
N-[(1S)-2-(benzylamino)-1-phenylethyl]-2,2,2-trifluoroacetamide
CID 130678853
(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 174941177
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 25170512
(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 51050189
(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 158730041
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944

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).