About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride (PubChem CID 169428684) has the molecular formula C114H136Cl3F8N9O14
and a molecular weight of 2114.73 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride.
Frequently Asked Questions
What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride (CID 169428684) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride is CCc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)O)c2)C(=O)OC(C)(C)C)c1.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N3CCC[C@@H]3CC)c2)c1.CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)O)c2)c1.Cl.Cl.Cl.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride?
The InChIKey is CKFZCPPLKPGIKI-YZXCALALSA-N. The full InChI is InChI=1S/C34H41F2N3O3.C33H38F2N2O6.C28H30F2N2O4.C19H24F2N2O.3ClH/c1-4-23-8-6-9-24(14-23)20-37-21-32(40)31(17-25-15-28(35)19-29(36)16-25)38-33(41)26-12-22(3)13-27(18-26)34(42)39-11-7-10-30(39)5-2;1-6-21-8-7-9-22(12-21)18-37(32(42)43-33(3,4)5)19-29(38)28(15-23-13-26(34)17-27(35)14-23)36-30(39)24-10-20(2)11-25(16-24)31(40)41;1-3-18-5-4-6-19(9-18)15-31-16-26(33)25(12-20-10-23(29)14-24(30)11-20)32-27(34)21-7-17(2)8-22(13-21)28(35)36;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;;;/h6,8-9,12-16,18-19,30-32,37,40H,4-5,7,10-11,17,20-21H2,1-3H3,(H,38,41);7-14,16-17,28-29,38H,6,15,18-19H2,1-5H3,(H,36,39)(H,40,41);4-11,13-14,25-26,31,33H,3,12,15-16H2,1-2H3,(H,32,34)(H,35,36);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;3*1H/t30-,31-,32+;28-,29+;25-,26+;18-,19+;;;/m0000.../s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride has a molecular weight of 2114.73 g/mol, XLogP of 18.85, 42 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride is sourced from PubChem (CID 169428684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).