(2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate

C167H214BBr3F4N10O33Si — CID 159366518

IUPAC(2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate
SMILESC.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1cccc(C)c1)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O)C(C)(C)C.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccc(Br)cc1)[C@@H](O)C[C@@H](Cc1cccc(C)c1)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O)C(C)(C)C.COC(=O)C[C@H](C(=O)O)C(C)(C)C.COc1ccc(B(O)O)cn1.Cc1cccc(C[C@H](C[C@H](O)[C@@H](N)Cc2ccc(Br)cc2)C(=O)N[C@H]2c3cc(F)ccc3OC[C@H]2O)c1.Cc1cccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccc(Br)cc2)NC(=O)OC(C)(C)C)C(=O)O)c1.N[C@H]1c2cc(F)ccc2OC[C@H]1O
InChIInChI=1S/C44H52FN3O8.C38H46BrFN2O7.C31H46BrNO5Si.C29H32BrFN2O4.C9H10FNO2.C9H16O4.C6H8BNO3.CH4/c1-26-8-7-9-28(18-26)19-31(42(52)48-41-33-22-32(45)15-16-38(33)56-25-37(41)50)21-36(49)35(47-43(53)34(44(2,3)4)23-40(51)55-6)20-27-10-12-29(13-11-27)30-14-17-39(54-5)46-24-30;1-22-7-6-8-24(15-22)16-25(36(46)42-35-28-19-27(40)13-14-33(28)49-21-32(35)44)18-31(43)30(17-23-9-11-26(39)12-10-23)41-37(47)29(38(2,3)4)20-34(45)48-5;1-21-11-10-12-23(17-21)18-24(28(34)35)20-27(38-39(8,9)31(5,6)7)26(33-29(36)37-30(2,3)4)19-22-13-15-25(32)16-14-22;1-17-3-2-4-19(11-17)12-20(14-25(34)24(32)13-18-5-7-21(30)8-6-18)29(36)33-28-23-15-22(31)9-10-27(23)37-16-26(28)35;10-5-1-2-8-6(3-5)9(11)7(12)4-13-8;1-9(2,3)6(8(11)12)5-7(10)13-4;1-11-6-3-2-5(4-8-6)7(9)10;/h7-18,22,24,31,34-37,41,49-50H,19-21,23,25H2,1-6H3,(H,47,53)(H,48,52);6-15,19,25,29-32,35,43-44H,16-18,20-21H2,1-5H3,(H,41,47)(H,42,46);10-17,24,26-27H,18-20H2,1-9H3,(H,33,36)(H,34,35);2-11,15,20,24-26,28,34-35H,12-14,16,32H2,1H3,(H,33,36);1-3,7,9,12H,4,11H2;6H,5H2,1-4H3,(H,11,12);2-4,9-10H,1H3;1H4/t31-,34-,35+,36+,37-,41+;25-,29-,30+,31+,32-,35+;24-,26+,27+;20-,24+,25+,26-,28+;7-,9+;6-;;/m111111../s1
InChIKeyLJEUEVRENMFZLS-YYUICYQDSA-N
MW3244.19 g/mol
LogP24.23
Rot. Bonds53

About (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate

(2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate (PubChem CID 159366518) has the molecular formula C167H214BBr3F4N10O33Si and a molecular weight of 3244.19 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate
PubChem CID159366518
Molecular FormulaC167H214BBr3F4N10O33Si
Molecular Weight3244.19 g/mol
Exact Mass3239.27
IUPAC Name(2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate
SMILESC.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1cccc(C)c1)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O)C(C)(C)C.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccc(Br)cc1)[C@@H](O)C[C@@H](Cc1cccc(C)c1)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O)C(C)(C)C.COC(=O)C[C@H](C(=O)O)C(C)(C)C.COc1ccc(B(O)O)cn1.Cc1cccc(C[C@H](C[C@H](O)[C@@H](N)Cc2ccc(Br)cc2)C(=O)N[C@H]2c3cc(F)ccc3OC[C@H]2O)c1.Cc1cccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccc(Br)cc2)NC(=O)OC(C)(C)C)C(=O)O)c1.N[C@H]1c2cc(F)ccc2OC[C@H]1O
InChIInChI=1S/C44H52FN3O8.C38H46BrFN2O7.C31H46BrNO5Si.C29H32BrFN2O4.C9H10FNO2.C9H16O4.C6H8BNO3.CH4/c1-26-8-7-9-28(18-26)19-31(42(52)48-41-33-22-32(45)15-16-38(33)56-25-37(41)50)21-36(49)35(47-43(53)34(44(2,3)4)23-40(51)55-6)20-27-10-12-29(13-11-27)30-14-17-39(54-5)46-24-30;1-22-7-6-8-24(15-22)16-25(36(46)42-35-28-19-27(40)13-14-33(28)49-21-32(35)44)18-31(43)30(17-23-9-11-26(39)12-10-23)41-37(47)29(38(2,3)4)20-34(45)48-5;1-21-11-10-12-23(17-21)18-24(28(34)35)20-27(38-39(8,9)31(5,6)7)26(33-29(36)37-30(2,3)4)19-22-13-15-25(32)16-14-22;1-17-3-2-4-19(11-17)12-20(14-25(34)24(32)13-18-5-7-21(30)8-6-18)29(36)33-28-23-15-22(31)9-10-27(23)37-16-26(28)35;10-5-1-2-8-6(3-5)9(11)7(12)4-13-8;1-9(2,3)6(8(11)12)5-7(10)13-4;1-11-6-3-2-5(4-8-6)7(9)10;/h7-18,22,24,31,34-37,41,49-50H,19-21,23,25H2,1-6H3,(H,47,53)(H,48,52);6-15,19,25,29-32,35,43-44H,16-18,20-21H2,1-5H3,(H,41,47)(H,42,46);10-17,24,26-27H,18-20H2,1-9H3,(H,33,36)(H,34,35);2-11,15,20,24-26,28,34-35H,12-14,16,32H2,1H3,(H,33,36);1-3,7,9,12H,4,11H2;6H,5H2,1-4H3,(H,11,12);2-4,9-10H,1H3;1H4/t31-,34-,35+,36+,37-,41+;25-,29-,30+,31+,32-,35+;24-,26+,27+;20-,24+,25+,26-,28+;7-,9+;6-;;/m111111../s1
InChIKeyLJEUEVRENMFZLS-YYUICYQDSA-N
XLogP24.23
TPSA661.83 Ų
H-Bond Donors19
H-Bond Acceptors35
Rotatable Bonds53
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003244.19
LogP ≤ 524.23
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate?
The IUPAC name of (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate (CID 159366518) is (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate.
What is the SMILES notation for (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate?
The canonical SMILES for (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate is C.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1cccc(C)c1)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O)C(C)(C)C.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccc(Br)cc1)[C@@H](O)C[C@@H](Cc1cccc(C)c1)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O)C(C)(C)C.COC(=O)C[C@H](C(=O)O)C(C)(C)C.COc1ccc(B(O)O)cn1.Cc1cccc(C[C@H](C[C@H](O)[C@@H](N)Cc2ccc(Br)cc2)C(=O)N[C@H]2c3cc(F)ccc3OC[C@H]2O)c1.Cc1cccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccc(Br)cc2)NC(=O)OC(C)(C)C)C(=O)O)c1.N[C@H]1c2cc(F)ccc2OC[C@H]1O.
What is the InChIKey of (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate?
The InChIKey is LJEUEVRENMFZLS-YYUICYQDSA-N. The full InChI is InChI=1S/C44H52FN3O8.C38H46BrFN2O7.C31H46BrNO5Si.C29H32BrFN2O4.C9H10FNO2.C9H16O4.C6H8BNO3.CH4/c1-26-8-7-9-28(18-26)19-31(42(52)48-41-33-22-32(45)15-16-38(33)56-25-37(41)50)21-36(49)35(47-43(53)34(44(2,3)4)23-40(51)55-6)20-27-10-12-29(13-11-27)30-14-17-39(54-5)46-24-30;1-22-7-6-8-24(15-22)16-25(36(46)42-35-28-19-27(40)13-14-33(28)49-21-32(35)44)18-31(43)30(17-23-9-11-26(39)12-10-23)41-37(47)29(38(2,3)4)20-34(45)48-5;1-21-11-10-12-23(17-21)18-24(28(34)35)20-27(38-39(8,9)31(5,6)7)26(33-29(36)37-30(2,3)4)19-22-13-15-25(32)16-14-22;1-17-3-2-4-19(11-17)12-20(14-25(34)24(32)13-18-5-7-21(30)8-6-18)29(36)33-28-23-15-22(31)9-10-27(23)37-16-26(28)35;10-5-1-2-8-6(3-5)9(11)7(12)4-13-8;1-9(2,3)6(8(11)12)5-7(10)13-4;1-11-6-3-2-5(4-8-6)7(9)10;/h7-18,22,24,31,34-37,41,49-50H,19-21,23,25H2,1-6H3,(H,47,53)(H,48,52);6-15,19,25,29-32,35,43-44H,16-18,20-21H2,1-5H3,(H,41,47)(H,42,46);10-17,24,26-27H,18-20H2,1-9H3,(H,33,36)(H,34,35);2-11,15,20,24-26,28,34-35H,12-14,16,32H2,1H3,(H,33,36);1-3,7,9,12H,4,11H2;6H,5H2,1-4H3,(H,11,12);2-4,9-10H,1H3;1H4/t31-,34-,35+,36+,37-,41+;25-,29-,30+,31+,32-,35+;24-,26+,27+;20-,24+,25+,26-,28+;7-,9+;6-;;/m111111../s1.
What are the key properties of (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate?
(2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate has a molecular weight of 3244.19 g/mol, XLogP of 24.23, 53 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 159366518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).