(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane

C86H111F4N7O9 — CID 161328859

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane
SMILESC.CCCCC1NCCc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc21.CCCCC1c2cc(C(=O)O)ccc2CCN1C(=O)OC(C)(C)C.CCCCc1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H41F2N3O2.C19H24F2N2O.C19H27NO4.C14H15NO2.CH4/c1-3-5-9-30-29-18-26(11-10-25(29)12-13-37-30)33(40)38-31(17-24-15-27(34)19-28(35)16-24)32(39)21-36-20-23-8-6-7-22(4-2)14-23;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;1-5-6-7-16-15-12-14(17(21)22)9-8-13(15)10-11-20(16)18(23)24-19(2,3)4;1-2-3-4-13-12-9-11(14(16)17)6-5-10(12)7-8-15-13;/h6-8,10-11,14-16,18-19,30-32,36-37,39H,3-5,9,12-13,17,20-21H2,1-2H3,(H,38,40);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;8-9,12,16H,5-7,10-11H2,1-4H3,(H,21,22);5-9H,2-4H2,1H3,(H,16,17);1H4/t30?,31-,32+;18-,19+;;;/m00.../s1
InChIKeyVLDJKZDYXAXVBX-HDFCEJDRSA-N
MW1462.87 g/mol
LogP16.26
Rot. Bonds29

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane (PubChem CID 161328859) has the molecular formula C86H111F4N7O9 and a molecular weight of 1462.87 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane
PubChem CID161328859
Molecular FormulaC86H111F4N7O9
Molecular Weight1462.87 g/mol
Exact Mass1461.84
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane
SMILESC.CCCCC1NCCc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc21.CCCCC1c2cc(C(=O)O)ccc2CCN1C(=O)OC(C)(C)C.CCCCc1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H41F2N3O2.C19H24F2N2O.C19H27NO4.C14H15NO2.CH4/c1-3-5-9-30-29-18-26(11-10-25(29)12-13-37-30)33(40)38-31(17-24-15-27(34)19-28(35)16-24)32(39)21-36-20-23-8-6-7-22(4-2)14-23;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;1-5-6-7-16-15-12-14(17(21)22)9-8-13(15)10-11-20(16)18(23)24-19(2,3)4;1-2-3-4-13-12-9-11(14(16)17)6-5-10(12)7-8-15-13;/h6-8,10-11,14-16,18-19,30-32,36-37,39H,3-5,9,12-13,17,20-21H2,1-2H3,(H,38,40);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;8-9,12,16H,5-7,10-11H2,1-4H3,(H,21,22);5-9H,2-4H2,1H3,(H,16,17);1H4/t30?,31-,32+;18-,19+;;;/m00.../s1
InChIKeyVLDJKZDYXAXVBX-HDFCEJDRSA-N
XLogP16.26
TPSA248.70 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001462.87
LogP ≤ 516.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane (CID 161328859) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane is C.CCCCC1NCCc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc21.CCCCC1c2cc(C(=O)O)ccc2CCN1C(=O)OC(C)(C)C.CCCCc1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane?
The InChIKey is VLDJKZDYXAXVBX-HDFCEJDRSA-N. The full InChI is InChI=1S/C33H41F2N3O2.C19H24F2N2O.C19H27NO4.C14H15NO2.CH4/c1-3-5-9-30-29-18-26(11-10-25(29)12-13-37-30)33(40)38-31(17-24-15-27(34)19-28(35)16-24)32(39)21-36-20-23-8-6-7-22(4-2)14-23;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;1-5-6-7-16-15-12-14(17(21)22)9-8-13(15)10-11-20(16)18(23)24-19(2,3)4;1-2-3-4-13-12-9-11(14(16)17)6-5-10(12)7-8-15-13;/h6-8,10-11,14-16,18-19,30-32,36-37,39H,3-5,9,12-13,17,20-21H2,1-2H3,(H,38,40);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;8-9,12,16H,5-7,10-11H2,1-4H3,(H,21,22);5-9H,2-4H2,1H3,(H,16,17);1H4/t30?,31-,32+;18-,19+;;;/m00.../s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane has a molecular weight of 1462.87 g/mol, XLogP of 16.26, 29 rotatable bonds, 9 hydrogen bond donors, and 12 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;1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;1-butylisoquinoline-7-carboxylic acid;1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid;methane is sourced from PubChem (CID 161328859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).