(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane

C89H115F12N11O12P2S — CID 162009335

IUPAC(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane
SMILESC.CCCCCCCc1ccc(-c2cnc([C@@](C)(N)CC(=O)O)[nH]2)cc1C(F)(F)F.CCCCCCCc1ccc(-c2cnc([C@@](C)(N)CO)[nH]2)cc1C(F)(F)F.CCCCCCCc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1C(F)(F)F.COP(=O)(O)OCC(C)(N)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C27H26F3N2O5PS.C21H28F3N3O2.C20H29F3N3O4P.C20H28F3N3O.CH4/c1-26(31,17-37-38(33,34)35-2)25-32-23(16-39-25)21-12-13-24(22(14-21)27(28,29)30)36-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19;1-3-4-5-6-7-8-14-9-10-15(11-16(14)21(22,23)24)17-13-26-19(27-17)20(2,25)12-18(28)29;1-3-4-5-6-7-8-14-9-10-15(11-16(14)20(21,22)23)17-12-25-18(26-17)19(2,24)13-30-31(27,28)29;1-3-4-5-6-7-8-14-9-10-15(11-16(14)20(21,22)23)17-12-25-18(26-17)19(2,24)13-27;/h3-14,16H,15,17,31H2,1-2H3,(H,33,34);9-11,13H,3-8,12,25H2,1-2H3,(H,26,27)(H,28,29);9-12H,3-8,13,24H2,1-2H3,(H,25,26)(H2,27,28,29);9-12,27H,3-8,13,24H2,1-2H3,(H,25,26);1H4/t;20-;2*19-;/m.000./s1
InChIKeyYTGLPCLFBAPTGG-ZJXWFEMASA-N
MW1852.95 g/mol
LogP22.57
Rot. Bonds40

About (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane

(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane (PubChem CID 162009335) has the molecular formula C89H115F12N11O12P2S and a molecular weight of 1852.95 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane
PubChem CID162009335
Molecular FormulaC89H115F12N11O12P2S
Molecular Weight1852.95 g/mol
Exact Mass1851.77
IUPAC Name(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane
SMILESC.CCCCCCCc1ccc(-c2cnc([C@@](C)(N)CC(=O)O)[nH]2)cc1C(F)(F)F.CCCCCCCc1ccc(-c2cnc([C@@](C)(N)CO)[nH]2)cc1C(F)(F)F.CCCCCCCc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1C(F)(F)F.COP(=O)(O)OCC(C)(N)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C27H26F3N2O5PS.C21H28F3N3O2.C20H29F3N3O4P.C20H28F3N3O.CH4/c1-26(31,17-37-38(33,34)35-2)25-32-23(16-39-25)21-12-13-24(22(14-21)27(28,29)30)36-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19;1-3-4-5-6-7-8-14-9-10-15(11-16(14)21(22,23)24)17-13-26-19(27-17)20(2,25)12-18(28)29;1-3-4-5-6-7-8-14-9-10-15(11-16(14)20(21,22)23)17-12-25-18(26-17)19(2,24)13-30-31(27,28)29;1-3-4-5-6-7-8-14-9-10-15(11-16(14)20(21,22)23)17-12-25-18(26-17)19(2,24)13-27;/h3-14,16H,15,17,31H2,1-2H3,(H,33,34);9-11,13H,3-8,12,25H2,1-2H3,(H,26,27)(H,28,29);9-12H,3-8,13,24H2,1-2H3,(H,25,26)(H2,27,28,29);9-12,27H,3-8,13,24H2,1-2H3,(H,25,26);1H4/t;20-;2*19-;/m.000./s1
InChIKeyYTGLPCLFBAPTGG-ZJXWFEMASA-N
XLogP22.57
TPSA392.29 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001852.95
LogP ≤ 522.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane?
The IUPAC name of (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane (CID 162009335) is (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane.
What is the SMILES notation for (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane?
The canonical SMILES for (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane is C.CCCCCCCc1ccc(-c2cnc([C@@](C)(N)CC(=O)O)[nH]2)cc1C(F)(F)F.CCCCCCCc1ccc(-c2cnc([C@@](C)(N)CO)[nH]2)cc1C(F)(F)F.CCCCCCCc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1C(F)(F)F.COP(=O)(O)OCC(C)(N)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)cs1.
What is the InChIKey of (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane?
The InChIKey is YTGLPCLFBAPTGG-ZJXWFEMASA-N. The full InChI is InChI=1S/C27H26F3N2O5PS.C21H28F3N3O2.C20H29F3N3O4P.C20H28F3N3O.CH4/c1-26(31,17-37-38(33,34)35-2)25-32-23(16-39-25)21-12-13-24(22(14-21)27(28,29)30)36-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19;1-3-4-5-6-7-8-14-9-10-15(11-16(14)21(22,23)24)17-13-26-19(27-17)20(2,25)12-18(28)29;1-3-4-5-6-7-8-14-9-10-15(11-16(14)20(21,22)23)17-12-25-18(26-17)19(2,24)13-30-31(27,28)29;1-3-4-5-6-7-8-14-9-10-15(11-16(14)20(21,22)23)17-12-25-18(26-17)19(2,24)13-27;/h3-14,16H,15,17,31H2,1-2H3,(H,33,34);9-11,13H,3-8,12,25H2,1-2H3,(H,26,27)(H,28,29);9-12H,3-8,13,24H2,1-2H3,(H,25,26)(H2,27,28,29);9-12,27H,3-8,13,24H2,1-2H3,(H,25,26);1H4/t;20-;2*19-;/m.000./s1.
What are the key properties of (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane?
(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane has a molecular weight of 1852.95 g/mol, XLogP of 22.57, 40 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane is sourced from PubChem (CID 162009335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).