3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C209H269Cl14N39O26S9 — CID 158124227

IUPAC3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESC=CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccc(C(=O)O)cc2)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccc(C(=O)O)c2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN(C)C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CS(C)(=O)=O)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NOC(C)C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NOCC#N)CC1
InChIInChI=1S/C31H38ClN5O4S.C30H36ClN5O4S.C26H33Cl2N5O4S.C25H35Cl2N5O3S.C25H35Cl2N5O2S.C24H30Cl2N6O3S.C24H32Cl2N4O4S2.C24H30Cl2N4O2S/c1-20-16-27(32)35-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-24-11-15-42-19-24)31(41)34-17-23-4-6-25(7-5-23)30(39)40;1-19-15-26(31)33-21(3)27(19)28(37)32-11-7-20(2)35-12-8-25(9-13-35)36(17-22-10-14-41-18-22)30(40)34-24-6-4-5-23(16-24)29(38)39;1-17-13-21(27)30-24(28)23(17)25(35)29-7-3-18(2)31-8-4-20(5-9-31)33(14-19-6-12-38-16-19)22(34)15-32-10-11-37-26(32)36;1-16(2)35-30-25(34)32(14-19-8-12-36-15-19)20-6-10-31(11-7-20)18(4)5-9-28-24(33)22-17(3)13-21(26)29-23(22)27;1-17-13-21(26)29-24(27)23(17)25(34)28-9-5-18(2)31-10-6-20(7-11-31)32(22(33)15-30(3)4)14-19-8-12-35-16-19;1-16-13-20(25)29-22(26)21(16)23(33)28-8-3-17(2)31-9-4-19(5-10-31)32(14-18-6-12-36-15-18)24(34)30-35-11-7-27;1-16-12-20(25)28-23(26)22(16)24(32)27-8-4-17(2)29-9-5-19(6-10-29)30(13-18-7-11-35-14-18)21(31)15-36(3,33)34;1-4-21(31)30(14-18-8-12-33-15-18)19-6-10-29(11-7-19)17(3)5-9-27-24(32)22-16(2)13-20(25)28-23(22)26/h4-7,11,15-16,19,21,26H,8-10,12-14,17-18H2,1-3H3,(H,33,38)(H,34,41)(H,39,40);4-6,10,14-16,18,20,25H,7-9,11-13,17H2,1-3H3,(H,32,37)(H,34,40)(H,38,39);6,12-13,16,18,20H,3-5,7-11,14-15H2,1-2H3,(H,29,35);8,12-13,15-16,18,20H,5-7,9-11,14H2,1-4H3,(H,28,33)(H,30,34);8,12-13,16,18,20H,5-7,9-11,14-15H2,1-4H3,(H,28,34);6,12-13,15,17,19H,3-5,8-11,14H2,1-2H3,(H,28,33)(H,30,34);7,11-12,14,17,19H,4-6,8-10,13,15H2,1-3H3,(H,27,32);4,8,12-13,15,17,19H,1,5-7,9-11,14H2,2-3H3,(H,27,32)/t21-;20-;3*18-;3*17-/m11111111/s1
InChIKeyFRYRSMAHZNSLEQ-WGADLCMBSA-N
MW4528.64 g/mol
LogP38.28
Rot. Bonds80

About 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 158124227) has the molecular formula C209H269Cl14N39O26S9 and a molecular weight of 4528.64 g/mol. Its IUPAC name is 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID158124227
Molecular FormulaC209H269Cl14N39O26S9
Molecular Weight4528.64 g/mol
Exact Mass4518.41
IUPAC Name3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESC=CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccc(C(=O)O)cc2)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccc(C(=O)O)c2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN(C)C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CS(C)(=O)=O)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NOC(C)C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NOCC#N)CC1
InChIInChI=1S/C31H38ClN5O4S.C30H36ClN5O4S.C26H33Cl2N5O4S.C25H35Cl2N5O3S.C25H35Cl2N5O2S.C24H30Cl2N6O3S.C24H32Cl2N4O4S2.C24H30Cl2N4O2S/c1-20-16-27(32)35-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-24-11-15-42-19-24)31(41)34-17-23-4-6-25(7-5-23)30(39)40;1-19-15-26(31)33-21(3)27(19)28(37)32-11-7-20(2)35-12-8-25(9-13-35)36(17-22-10-14-41-18-22)30(40)34-24-6-4-5-23(16-24)29(38)39;1-17-13-21(27)30-24(28)23(17)25(35)29-7-3-18(2)31-8-4-20(5-9-31)33(14-19-6-12-38-16-19)22(34)15-32-10-11-37-26(32)36;1-16(2)35-30-25(34)32(14-19-8-12-36-15-19)20-6-10-31(11-7-20)18(4)5-9-28-24(33)22-17(3)13-21(26)29-23(22)27;1-17-13-21(26)29-24(27)23(17)25(34)28-9-5-18(2)31-10-6-20(7-11-31)32(22(33)15-30(3)4)14-19-8-12-35-16-19;1-16-13-20(25)29-22(26)21(16)23(33)28-8-3-17(2)31-9-4-19(5-10-31)32(14-18-6-12-36-15-18)24(34)30-35-11-7-27;1-16-12-20(25)28-23(26)22(16)24(32)27-8-4-17(2)29-9-5-19(6-10-29)30(13-18-7-11-35-14-18)21(31)15-36(3,33)34;1-4-21(31)30(14-18-8-12-33-15-18)19-6-10-29(11-7-19)17(3)5-9-27-24(32)22-16(2)13-20(25)28-23(22)26/h4-7,11,15-16,19,21,26H,8-10,12-14,17-18H2,1-3H3,(H,33,38)(H,34,41)(H,39,40);4-6,10,14-16,18,20,25H,7-9,11-13,17H2,1-3H3,(H,32,37)(H,34,40)(H,38,39);6,12-13,16,18,20H,3-5,7-11,14-15H2,1-2H3,(H,29,35);8,12-13,15-16,18,20H,5-7,9-11,14H2,1-4H3,(H,28,33)(H,30,34);8,12-13,16,18,20H,5-7,9-11,14-15H2,1-4H3,(H,28,34);6,12-13,15,17,19H,3-5,8-11,14H2,1-2H3,(H,28,33)(H,30,34);7,11-12,14,17,19H,4-6,8-10,13,15H2,1-3H3,(H,27,32);4,8,12-13,15,17,19H,1,5-7,9-11,14H2,2-3H3,(H,27,32)/t21-;20-;3*18-;3*17-/m11111111/s1
InChIKeyFRYRSMAHZNSLEQ-WGADLCMBSA-N
XLogP38.28
TPSA756.21 Ų
H-Bond Donors14
H-Bond Acceptors50
Rotatable Bonds80
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004528.64
LogP ≤ 538.28
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1050

Analyze 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 158124227) is 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is C=CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccc(C(=O)O)cc2)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccc(C(=O)O)c2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN(C)C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CS(C)(=O)=O)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NOC(C)C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NOCC#N)CC1.
What is the InChIKey of 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is FRYRSMAHZNSLEQ-WGADLCMBSA-N. The full InChI is InChI=1S/C31H38ClN5O4S.C30H36ClN5O4S.C26H33Cl2N5O4S.C25H35Cl2N5O3S.C25H35Cl2N5O2S.C24H30Cl2N6O3S.C24H32Cl2N4O4S2.C24H30Cl2N4O2S/c1-20-16-27(32)35-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-24-11-15-42-19-24)31(41)34-17-23-4-6-25(7-5-23)30(39)40;1-19-15-26(31)33-21(3)27(19)28(37)32-11-7-20(2)35-12-8-25(9-13-35)36(17-22-10-14-41-18-22)30(40)34-24-6-4-5-23(16-24)29(38)39;1-17-13-21(27)30-24(28)23(17)25(35)29-7-3-18(2)31-8-4-20(5-9-31)33(14-19-6-12-38-16-19)22(34)15-32-10-11-37-26(32)36;1-16(2)35-30-25(34)32(14-19-8-12-36-15-19)20-6-10-31(11-7-20)18(4)5-9-28-24(33)22-17(3)13-21(26)29-23(22)27;1-17-13-21(26)29-24(27)23(17)25(34)28-9-5-18(2)31-10-6-20(7-11-31)32(22(33)15-30(3)4)14-19-8-12-35-16-19;1-16-13-20(25)29-22(26)21(16)23(33)28-8-3-17(2)31-9-4-19(5-10-31)32(14-18-6-12-36-15-18)24(34)30-35-11-7-27;1-16-12-20(25)28-23(26)22(16)24(32)27-8-4-17(2)29-9-5-19(6-10-29)30(13-18-7-11-35-14-18)21(31)15-36(3,33)34;1-4-21(31)30(14-18-8-12-33-15-18)19-6-10-29(11-7-19)17(3)5-9-27-24(32)22-16(2)13-20(25)28-23(22)26/h4-7,11,15-16,19,21,26H,8-10,12-14,17-18H2,1-3H3,(H,33,38)(H,34,41)(H,39,40);4-6,10,14-16,18,20,25H,7-9,11-13,17H2,1-3H3,(H,32,37)(H,34,40)(H,38,39);6,12-13,16,18,20H,3-5,7-11,14-15H2,1-2H3,(H,29,35);8,12-13,15-16,18,20H,5-7,9-11,14H2,1-4H3,(H,28,33)(H,30,34);8,12-13,16,18,20H,5-7,9-11,14-15H2,1-4H3,(H,28,34);6,12-13,15,17,19H,3-5,8-11,14H2,1-2H3,(H,28,33)(H,30,34);7,11-12,14,17,19H,4-6,8-10,13,15H2,1-3H3,(H,27,32);4,8,12-13,15,17,19H,1,5-7,9-11,14H2,2-3H3,(H,27,32)/t21-;20-;3*18-;3*17-/m11111111/s1.
What are the key properties of 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 4528.64 g/mol, XLogP of 38.28, 80 rotatable bonds, 14 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-methylsulfonylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 158124227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).