(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid

C121H148F3N19O14 — CID 158490592

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESC.CC(C)N[C@@H](C)c1ncc(-c2ccccc2)[nH]1.C[C@H](N)c1ncc(-c2ccccc2)[nH]1.C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1.C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C(C)C)[C@@H](C)c1ncc(-c2ccccc2)[nH]1.Cc1cc(O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(C)C)[C@@H](C)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N4O4.C25H32N4O2.C19H19N3O2.C19H20N2O4.C14H19N3.C11H13N3.C2HF3O2.CH4/c1-18(2)34(21(5)27-31-17-26(32-27)22-12-10-9-11-13-22)28(36)25(33-29(37)38-30(6,7)8)16-24-19(3)14-23(35)15-20(24)4;1-15(2)29(18(5)24-27-14-23(28-24)19-9-7-6-8-10-19)25(31)22(26)13-21-16(3)11-20(30)12-17(21)4;1-14(21-19(23)24-13-15-8-4-2-5-9-15)18-20-12-17(22-18)16-10-6-3-7-11-16;1-14(21-19(24)25-13-15-8-4-2-5-9-15)18(23)20-12-17(22)16-10-6-3-7-11-16;1-10(2)16-11(3)14-15-9-13(17-14)12-7-5-4-6-8-12;1-8(12)11-13-7-10(14-11)9-5-3-2-4-6-9;3-2(4,5)1(6)7;/h9-15,17-18,21,25,35H,16H2,1-8H3,(H,31,32)(H,33,37);6-12,14-15,18,22,30H,13,26H2,1-5H3,(H,27,28);2-12,14H,13H2,1H3,(H,20,22)(H,21,23);2-11,14H,12-13H2,1H3,(H,20,23)(H,21,24);4-11,16H,1-3H3,(H,15,17);2-8H,12H2,1H3,(H,13,14);(H,6,7);1H4/t21-,25-;18-,22-;2*14-;11-;8-;;/m000000../s1
InChIKeyUWEXQDQZZYTRRM-PMIXFVJSSA-N
MW2149.63 g/mol
LogP22.97
Rot. Bonds33

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 158490592) has the molecular formula C121H148F3N19O14 and a molecular weight of 2149.63 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID158490592
Molecular FormulaC121H148F3N19O14
Molecular Weight2149.63 g/mol
Exact Mass2148.14
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESC.CC(C)N[C@@H](C)c1ncc(-c2ccccc2)[nH]1.C[C@H](N)c1ncc(-c2ccccc2)[nH]1.C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1.C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C(C)C)[C@@H](C)c1ncc(-c2ccccc2)[nH]1.Cc1cc(O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(C)C)[C@@H](C)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N4O4.C25H32N4O2.C19H19N3O2.C19H20N2O4.C14H19N3.C11H13N3.C2HF3O2.CH4/c1-18(2)34(21(5)27-31-17-26(32-27)22-12-10-9-11-13-22)28(36)25(33-29(37)38-30(6,7)8)16-24-19(3)14-23(35)15-20(24)4;1-15(2)29(18(5)24-27-14-23(28-24)19-9-7-6-8-10-19)25(31)22(26)13-21-16(3)11-20(30)12-17(21)4;1-14(21-19(23)24-13-15-8-4-2-5-9-15)18-20-12-17(22-18)16-10-6-3-7-11-16;1-14(21-19(24)25-13-15-8-4-2-5-9-15)18(23)20-12-17(22)16-10-6-3-7-11-16;1-10(2)16-11(3)14-15-9-13(17-14)12-7-5-4-6-8-12;1-8(12)11-13-7-10(14-11)9-5-3-2-4-6-9;3-2(4,5)1(6)7;/h9-15,17-18,21,25,35H,16H2,1-8H3,(H,31,32)(H,33,37);6-12,14-15,18,22,30H,13,26H2,1-5H3,(H,27,28);2-12,14H,13H2,1H3,(H,20,22)(H,21,23);2-11,14H,12-13H2,1H3,(H,20,23)(H,21,24);4-11,16H,1-3H3,(H,15,17);2-8H,12H2,1H3,(H,13,14);(H,6,7);1H4/t21-,25-;18-,22-;2*14-;11-;8-;;/m000000../s1
InChIKeyUWEXQDQZZYTRRM-PMIXFVJSSA-N
XLogP22.97
TPSA487.01 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002149.63
LogP ≤ 522.97
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 158490592) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid is C.CC(C)N[C@@H](C)c1ncc(-c2ccccc2)[nH]1.C[C@H](N)c1ncc(-c2ccccc2)[nH]1.C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1.C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C(C)C)[C@@H](C)c1ncc(-c2ccccc2)[nH]1.Cc1cc(O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(C)C)[C@@H](C)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UWEXQDQZZYTRRM-PMIXFVJSSA-N. The full InChI is InChI=1S/C30H40N4O4.C25H32N4O2.C19H19N3O2.C19H20N2O4.C14H19N3.C11H13N3.C2HF3O2.CH4/c1-18(2)34(21(5)27-31-17-26(32-27)22-12-10-9-11-13-22)28(36)25(33-29(37)38-30(6,7)8)16-24-19(3)14-23(35)15-20(24)4;1-15(2)29(18(5)24-27-14-23(28-24)19-9-7-6-8-10-19)25(31)22(26)13-21-16(3)11-20(30)12-17(21)4;1-14(21-19(23)24-13-15-8-4-2-5-9-15)18-20-12-17(22-18)16-10-6-3-7-11-16;1-14(21-19(24)25-13-15-8-4-2-5-9-15)18(23)20-12-17(22)16-10-6-3-7-11-16;1-10(2)16-11(3)14-15-9-13(17-14)12-7-5-4-6-8-12;1-8(12)11-13-7-10(14-11)9-5-3-2-4-6-9;3-2(4,5)1(6)7;/h9-15,17-18,21,25,35H,16H2,1-8H3,(H,31,32)(H,33,37);6-12,14-15,18,22,30H,13,26H2,1-5H3,(H,27,28);2-12,14H,13H2,1H3,(H,20,22)(H,21,23);2-11,14H,12-13H2,1H3,(H,20,23)(H,21,24);4-11,16H,1-3H3,(H,15,17);2-8H,12H2,1H3,(H,13,14);(H,6,7);1H4/t21-,25-;18-,22-;2*14-;11-;8-;;/m000000../s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 2149.63 g/mol, XLogP of 22.97, 33 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide;benzyl N-[(2S)-1-oxo-1-(phenacylamino)propan-2-yl]carbamate;benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-propan-2-ylamino]propan-2-yl]carbamate;methane;(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine;N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158490592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).