Question 1

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

Accepted Answer

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (CID 159140626) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.

Question 2

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

Accepted Answer

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.CN1C[C@@H]2CC[C@H]1C(C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.COc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=C(O)/C=C\C(=O)O.O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C.

Question 3

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

Accepted Answer

The InChIKey is FJRZKFKUAPXBJW-JAFIKTGVSA-N. The full InChI is InChI=1S/C78H125N23O23S2.C34H51FN4O3.C32H44FN5O2.C26H27FN2O.C25H24ClN3O3S.C23H25F2N5O.C23H21FN2O5.C22H21ClN2O4.C4H4O4/c1-9-41(8)62(101-68(115)47(18-14-28-86-78(83)84)91-63(110)45(79)29-38(2)3)75(122)100-61(40(6)7)74(121)94-49(23-25-56(80)105)67(114)98-55(37-126)72(119)92-46(17-13-27-85-77(81)82)66(113)96-53(35-103)71(118)99-60(39(4)5)73(120)93-48(24-26-59(108)109)64(111)87-33-58(107)90-52(34-102)70(117)97-54(36-125)65(112)88-32-57(106)89-50(30-42-15-11-10-12-16-42)69(116)95-51(76(123)124)31-43-19-21-44(104)22-20-43;1-33(2,3)37-32(42)34(25-8-6-5-7-9-25)16-18-39(19-17-34)31(41)28(21-23-10-13-26(35)14-11-23)36-30(40)27-20-24-12-15-29(27)38(4)22-24;1-20-19-38(15-14-34-20)31(37-29-17-24-16-27(21(29)2)32(24,3)4)36-25-9-6-23(7-10-25)30(39)35-13-12-22-8-11-26(40-5)18-28(22)33;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14;24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19;23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20;5-3(6)1-2-4(7)8/h10-12,15-16,19-22,38-41,45-55,60-62,102-104,125-126H,9,13-14,17-18,23-37,79H2,1-8H3,(H2,80,105)(H,87,111)(H,88,112)(H,89,106)(H,90,107)(H,91,110)(H,92,119)(H,93,120)(H,94,121)(H,95,116)(H,96,113)(H,97,117)(H,98,114)(H,99,118)(H,100,122)(H,101,115)(H,108,109)(H,123,124)(H4,81,82,85)(H4,83,84,86);10-11,13-14,24-25,27-29H,5-9,12,15-22H2,1-4H3,(H,36,40)(H,37,42);6-11,18,20-21,24,27,29,34H,12-17,19H2,1-5H3,(H,35,39)(H,36,37);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);4-9,14-16H,2-3,10-13H2,1H3;3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29);1-4,9-11,16H,5-8,12-13H2,(H,25,28);1-4,9-11,16,24H,5-8,12-13H2;1-2H,(H,5,6)(H,7,8)/b;;;;;;;;2-1-/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-;24-,27?,28-,29+;20-,21-,24+,27-,29?;18-;;;;;/m0101...../s1.

Question 4

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

Accepted Answer

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide has a molecular weight of 5213.04 g/mol, XLogP of 23.46, 100 rotatable bonds, 42 hydrogen bond donors, and 62 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is sourced from PubChem (CID 159140626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
PubChem CID	159140626
Molecular Formula	C267H342Cl2F6N46O46S3
Molecular Weight	5213.04 g/mol
Exact Mass	5208.43
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
SMILES	CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.CN1C[C@@H]2CC[C@H]1C(C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.COc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=C(O)/C=C\C(=O)O.O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChI	InChI=1S/C78H125N23O23S2.C34H51FN4O3.C32H44FN5O2.C26H27FN2O.C25H24ClN3O3S.C23H25F2N5O.C23H21FN2O5.C22H21ClN2O4.C4H4O4/c1-9-41(8)62(101-68(115)47(18-14-28-86-78(83)84)91-63(110)45(79)29-38(2)3)75(122)100-61(40(6)7)74(121)94-49(23-25-56(80)105)67(114)98-55(37-126)72(119)92-46(17-13-27-85-77(81)82)66(113)96-53(35-103)71(118)99-60(39(4)5)73(120)93-48(24-26-59(108)109)64(111)87-33-58(107)90-52(34-102)70(117)97-54(36-125)65(112)88-32-57(106)89-50(30-42-15-11-10-12-16-42)69(116)95-51(76(123)124)31-43-19-21-44(104)22-20-43;1-33(2,3)37-32(42)34(25-8-6-5-7-9-25)16-18-39(19-17-34)31(41)28(21-23-10-13-26(35)14-11-23)36-30(40)27-20-24-12-15-29(27)38(4)22-24;1-20-19-38(15-14-34-20)31(37-29-17-24-16-27(21(29)2)32(24,3)4)36-25-9-6-23(7-10-25)30(39)35-13-12-22-8-11-26(40-5)18-28(22)33;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14;24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19;23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20;5-3(6)1-2-4(7)8/h10-12,15-16,19-22,38-41,45-55,60-62,102-104,125-126H,9,13-14,17-18,23-37,79H2,1-8H3,(H2,80,105)(H,87,111)(H,88,112)(H,89,106)(H,90,107)(H,91,110)(H,92,119)(H,93,120)(H,94,121)(H,95,116)(H,96,113)(H,97,117)(H,98,114)(H,99,118)(H,100,122)(H,101,115)(H,108,109)(H,123,124)(H4,81,82,85)(H4,83,84,86);10-11,13-14,24-25,27-29H,5-9,12,15-22H2,1-4H3,(H,36,40)(H,37,42);6-11,18,20-21,24,27,29,34H,12-17,19H2,1-5H3,(H,35,39)(H,36,37);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);4-9,14-16H,2-3,10-13H2,1H3;3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29);1-4,9-11,16H,5-8,12-13H2,(H,25,28);1-4,9-11,16,24H,5-8,12-13H2;1-2H,(H,5,6)(H,7,8)/b;;;;;;;;2-1-/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-;24-,27?,28-,29+;20-,21-,24+,27-,29?;18-;;;;;/m0101...../s1
InChIKey	FJRZKFKUAPXBJW-JAFIKTGVSA-N
XLogP	23.46
TPSA	1303.07 Å²
H-Bond Donors	42
H-Bond Acceptors	62
Rotatable Bonds	100
Heavy Atoms	370
Complexity	—

Rule	Value
MW ≤ 500	5213.04
LogP ≤ 5	23.46
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	62

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions