(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate

C245H268BBr2F16IN12O57 — CID 162031377

IUPAC(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)C(CCCCNC(=O)OCc1ccccc1)CC(=O)c1ccc(OCCOCc2ccc(OC)cc2)c(OC)c1.COc1cc(C(=O)C[C@@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1ccc(COCCOc2ccc(C(=O)CC(CCCCNC(=O)OCc3ccccc3)C(=O)N(C)OC)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)CC(CCCCNC(=O)OCc3ccccc3)C(=O)c3ccc(OC)c(-c4ccc(F)c(C(F)(F)F)c4)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)CC(CCCCNC(=O)OCc3ccccc3)C(=O)c3ccc(OC)c(Br)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)O)cc2OC)cc1.COc1ccc(I)nc1Br.OB(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C46H46F4N2O9.C39H43BrN2O9.C35H44N2O9.C34H41NO9.2C30H32F4N2O6.C18H20O6.C7H5BF4O2.C6H5BrINO/c1-56-35-16-12-31(13-17-35)28-59-23-24-60-40-20-15-32(27-42(40)58-3)39(53)26-34(11-7-8-22-51-45(55)61-29-30-9-5-4-6-10-30)44(54)38-19-21-41(57-2)43(52-38)33-14-18-37(47)36(25-33)46(48,49)50;1-46-31-15-12-28(13-16-31)25-49-21-22-50-34-18-14-29(24-36(34)48-3)33(43)23-30(37(44)32-17-19-35(47-2)38(40)42-32)11-7-8-20-41-39(45)51-26-27-9-5-4-6-10-27;1-37(43-4)34(39)29(12-8-9-19-36-35(40)46-25-26-10-6-5-7-11-26)22-31(38)28-15-18-32(33(23-28)42-3)45-21-20-44-24-27-13-16-30(41-2)17-14-27;1-39-29-15-12-26(13-16-29)23-42-19-20-43-31-17-14-27(22-32(31)40-2)30(36)21-28(33(37)41-3)11-7-8-18-35-34(38)44-24-25-9-5-4-6-10-25;2*1-40-26-11-9-23(36-28(26)19-6-8-22(31)21(15-19)30(32,33)34)29(39)20(5-3-4-12-35)16-24(38)18-7-10-25(42-14-13-37)27(17-18)41-2;1-21-15-6-3-13(4-7-15)12-23-9-10-24-16-8-5-14(18(19)20)11-17(16)22-2;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12;1-10-4-2-3-5(8)9-6(4)7/h4-6,9-10,12-21,25,27,34H,7-8,11,22-24,26,28-29H2,1-3H3,(H,51,55);4-6,9-10,12-19,24,30H,7-8,11,20-23,25-26H2,1-3H3,(H,41,45);5-7,10-11,13-18,23,29H,8-9,12,19-22,24-25H2,1-4H3,(H,36,40);4-6,9-10,12-17,22,28H,7-8,11,18-21,23-24H2,1-3H3,(H,35,38);2*6-11,15,17,20,37H,3-5,12-14,16,35H2,1-2H3;3-8,11H,9-10,12H2,1-2H3,(H,19,20);1-3,13-14H;2-3H,1H3/t;;;;2*20-;;;/m....10.../s1
InChIKeyYWBJUCJBXKLFEC-YYWBOAISSA-N
MW4894.36 g/mol
LogP45.66
Rot. Bonds123

About (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate

(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 162031377) has the molecular formula C245H268BBr2F16IN12O57 and a molecular weight of 4894.36 g/mol. Its IUPAC name is (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID162031377
Molecular FormulaC245H268BBr2F16IN12O57
Molecular Weight4894.36 g/mol
Exact Mass4889.57
IUPAC Name(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)C(CCCCNC(=O)OCc1ccccc1)CC(=O)c1ccc(OCCOCc2ccc(OC)cc2)c(OC)c1.COc1cc(C(=O)C[C@@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1ccc(COCCOc2ccc(C(=O)CC(CCCCNC(=O)OCc3ccccc3)C(=O)N(C)OC)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)CC(CCCCNC(=O)OCc3ccccc3)C(=O)c3ccc(OC)c(-c4ccc(F)c(C(F)(F)F)c4)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)CC(CCCCNC(=O)OCc3ccccc3)C(=O)c3ccc(OC)c(Br)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)O)cc2OC)cc1.COc1ccc(I)nc1Br.OB(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C46H46F4N2O9.C39H43BrN2O9.C35H44N2O9.C34H41NO9.2C30H32F4N2O6.C18H20O6.C7H5BF4O2.C6H5BrINO/c1-56-35-16-12-31(13-17-35)28-59-23-24-60-40-20-15-32(27-42(40)58-3)39(53)26-34(11-7-8-22-51-45(55)61-29-30-9-5-4-6-10-30)44(54)38-19-21-41(57-2)43(52-38)33-14-18-37(47)36(25-33)46(48,49)50;1-46-31-15-12-28(13-16-31)25-49-21-22-50-34-18-14-29(24-36(34)48-3)33(43)23-30(37(44)32-17-19-35(47-2)38(40)42-32)11-7-8-20-41-39(45)51-26-27-9-5-4-6-10-27;1-37(43-4)34(39)29(12-8-9-19-36-35(40)46-25-26-10-6-5-7-11-26)22-31(38)28-15-18-32(33(23-28)42-3)45-21-20-44-24-27-13-16-30(41-2)17-14-27;1-39-29-15-12-26(13-16-29)23-42-19-20-43-31-17-14-27(22-32(31)40-2)30(36)21-28(33(37)41-3)11-7-8-18-35-34(38)44-24-25-9-5-4-6-10-25;2*1-40-26-11-9-23(36-28(26)19-6-8-22(31)21(15-19)30(32,33)34)29(39)20(5-3-4-12-35)16-24(38)18-7-10-25(42-14-13-37)27(17-18)41-2;1-21-15-6-3-13(4-7-15)12-23-9-10-24-16-8-5-14(18(19)20)11-17(16)22-2;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12;1-10-4-2-3-5(8)9-6(4)7/h4-6,9-10,12-21,25,27,34H,7-8,11,22-24,26,28-29H2,1-3H3,(H,51,55);4-6,9-10,12-19,24,30H,7-8,11,20-23,25-26H2,1-3H3,(H,41,45);5-7,10-11,13-18,23,29H,8-9,12,19-22,24-25H2,1-4H3,(H,36,40);4-6,9-10,12-17,22,28H,7-8,11,18-21,23-24H2,1-3H3,(H,35,38);2*6-11,15,17,20,37H,3-5,12-14,16,35H2,1-2H3;3-8,11H,9-10,12H2,1-2H3,(H,19,20);1-3,13-14H;2-3H,1H3/t;;;;2*20-;;;/m....10.../s1
InChIKeyYWBJUCJBXKLFEC-YYWBOAISSA-N
XLogP45.66
TPSA882.24 Ų
H-Bond Donors11
H-Bond Acceptors63
Rotatable Bonds123
Heavy Atoms334
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004894.36
LogP ≤ 545.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1063

Analyze (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate (CID 162031377) is (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)C(CCCCNC(=O)OCc1ccccc1)CC(=O)c1ccc(OCCOCc2ccc(OC)cc2)c(OC)c1.COc1cc(C(=O)C[C@@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1ccc(COCCOc2ccc(C(=O)CC(CCCCNC(=O)OCc3ccccc3)C(=O)N(C)OC)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)CC(CCCCNC(=O)OCc3ccccc3)C(=O)c3ccc(OC)c(-c4ccc(F)c(C(F)(F)F)c4)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)CC(CCCCNC(=O)OCc3ccccc3)C(=O)c3ccc(OC)c(Br)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)O)cc2OC)cc1.COc1ccc(I)nc1Br.OB(O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is YWBJUCJBXKLFEC-YYWBOAISSA-N. The full InChI is InChI=1S/C46H46F4N2O9.C39H43BrN2O9.C35H44N2O9.C34H41NO9.2C30H32F4N2O6.C18H20O6.C7H5BF4O2.C6H5BrINO/c1-56-35-16-12-31(13-17-35)28-59-23-24-60-40-20-15-32(27-42(40)58-3)39(53)26-34(11-7-8-22-51-45(55)61-29-30-9-5-4-6-10-30)44(54)38-19-21-41(57-2)43(52-38)33-14-18-37(47)36(25-33)46(48,49)50;1-46-31-15-12-28(13-16-31)25-49-21-22-50-34-18-14-29(24-36(34)48-3)33(43)23-30(37(44)32-17-19-35(47-2)38(40)42-32)11-7-8-20-41-39(45)51-26-27-9-5-4-6-10-27;1-37(43-4)34(39)29(12-8-9-19-36-35(40)46-25-26-10-6-5-7-11-26)22-31(38)28-15-18-32(33(23-28)42-3)45-21-20-44-24-27-13-16-30(41-2)17-14-27;1-39-29-15-12-26(13-16-29)23-42-19-20-43-31-17-14-27(22-32(31)40-2)30(36)21-28(33(37)41-3)11-7-8-18-35-34(38)44-24-25-9-5-4-6-10-25;2*1-40-26-11-9-23(36-28(26)19-6-8-22(31)21(15-19)30(32,33)34)29(39)20(5-3-4-12-35)16-24(38)18-7-10-25(42-14-13-37)27(17-18)41-2;1-21-15-6-3-13(4-7-15)12-23-9-10-24-16-8-5-14(18(19)20)11-17(16)22-2;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12;1-10-4-2-3-5(8)9-6(4)7/h4-6,9-10,12-21,25,27,34H,7-8,11,22-24,26,28-29H2,1-3H3,(H,51,55);4-6,9-10,12-19,24,30H,7-8,11,20-23,25-26H2,1-3H3,(H,41,45);5-7,10-11,13-18,23,29H,8-9,12,19-22,24-25H2,1-4H3,(H,36,40);4-6,9-10,12-17,22,28H,7-8,11,18-21,23-24H2,1-3H3,(H,35,38);2*6-11,15,17,20,37H,3-5,12-14,16,35H2,1-2H3;3-8,11H,9-10,12H2,1-2H3,(H,19,20);1-3,13-14H;2-3H,1H3/t;;;;2*20-;;;/m....10.../s1.
What are the key properties of (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate?
(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 4894.36 g/mol, XLogP of 45.66, 123 rotatable bonds, 11 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;benzyl N-[5-(6-bromo-5-methoxypyridine-2-carbonyl)-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[5-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]-7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-7-oxoheptyl]carbamate;benzyl N-[7-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-5-[methoxy(methyl)carbamoyl]-7-oxoheptyl]carbamate;2-bromo-6-iodo-3-methoxypyridine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoic acid;methyl 2-[2-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]-2-oxoethyl]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 162031377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).