N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate

C148H182Cl8F3N27O16S5 — CID 159141962

IUPACN-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.COC(=O)c1cccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)c1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CNC(=O)c2ccccc2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Cn2ccnc2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C32H40ClN5O4S.C31H38ClN5O4S.C30H35Cl2N5O3S.C29H37Cl2F3N6O3S.C26H32Cl2N6O2S/c1-5-42-31(40)25-6-8-26(9-7-25)36-32(41)38(19-24-13-17-43-20-24)27-11-15-37(16-12-27)22(3)10-14-34-30(39)29-21(2)18-28(33)35-23(29)4;1-20-16-27(32)34-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-23-11-15-42-19-23)31(40)35-25-7-5-6-24(17-25)30(39)41-4;1-20-16-25(31)35-28(32)27(20)30(40)33-12-8-21(2)36-13-9-24(10-14-36)37(18-22-11-15-41-19-22)26(38)17-34-29(39)23-6-4-3-5-7-23;1-18-15-23(30)37-25(31)24(18)26(41)35-9-3-19(2)38-12-6-22(7-13-38)40(16-20-8-14-44-17-20)28(43)36-21-4-10-39(11-5-21)27(42)29(32,33)34;1-18-13-22(27)31-25(28)24(18)26(36)30-7-3-19(2)33-9-4-21(5-10-33)34(14-20-6-12-37-16-20)23(35)15-32-11-8-29-17-32/h6-9,13,17-18,20,22,27H,5,10-12,14-16,19H2,1-4H3,(H,34,39)(H,36,41);5-7,11,15-17,19,21,26H,8-10,12-14,18H2,1-4H3,(H,33,38)(H,35,40);3-7,11,15-16,19,21,24H,8-10,12-14,17-18H2,1-2H3,(H,33,40)(H,34,39);8,14-15,17,19,21-22H,3-7,9-13,16H2,1-2H3,(H,35,41)(H,36,43);6,8,11-13,16-17,19,21H,3-5,7,9-10,14-15H2,1-2H3,(H,30,36)/t22-;2*21-;2*19-/m11111/s1
InChIKeyKIEVFXTYTRVOLT-DSAKATLGSA-N
MW3096.21 g/mol
LogP27.55
Rot. Bonds51

About N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate

N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate (PubChem CID 159141962) has the molecular formula C148H182Cl8F3N27O16S5 and a molecular weight of 3096.21 g/mol. Its IUPAC name is N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound NameN-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
PubChem CID159141962
Molecular FormulaC148H182Cl8F3N27O16S5
Molecular Weight3096.21 g/mol
Exact Mass3090.03
IUPAC NameN-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.COC(=O)c1cccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)c1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CNC(=O)c2ccccc2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Cn2ccnc2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C32H40ClN5O4S.C31H38ClN5O4S.C30H35Cl2N5O3S.C29H37Cl2F3N6O3S.C26H32Cl2N6O2S/c1-5-42-31(40)25-6-8-26(9-7-25)36-32(41)38(19-24-13-17-43-20-24)27-11-15-37(16-12-27)22(3)10-14-34-30(39)29-21(2)18-28(33)35-23(29)4;1-20-16-27(32)34-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-23-11-15-42-19-23)31(40)35-25-7-5-6-24(17-25)30(39)41-4;1-20-16-25(31)35-28(32)27(20)30(40)33-12-8-21(2)36-13-9-24(10-14-36)37(18-22-11-15-41-19-22)26(38)17-34-29(39)23-6-4-3-5-7-23;1-18-15-23(30)37-25(31)24(18)26(41)35-9-3-19(2)38-12-6-22(7-13-38)40(16-20-8-14-44-17-20)28(43)36-21-4-10-39(11-5-21)27(42)29(32,33)34;1-18-13-22(27)31-25(28)24(18)26(36)30-7-3-19(2)33-9-4-21(5-10-33)34(14-20-6-12-37-16-20)23(35)15-32-11-8-29-17-32/h6-9,13,17-18,20,22,27H,5,10-12,14-16,19H2,1-4H3,(H,34,39)(H,36,41);5-7,11,15-17,19,21,26H,8-10,12-14,18H2,1-4H3,(H,33,38)(H,35,40);3-7,11,15-16,19,21,24H,8-10,12-14,17-18H2,1-2H3,(H,33,40)(H,34,39);8,14-15,17,19,21-22H,3-7,9-13,16H2,1-2H3,(H,35,41)(H,36,43);6,8,11-13,16-17,19,21H,3-5,7,9-10,14-15H2,1-2H3,(H,30,36)/t22-;2*21-;2*19-/m11111/s1
InChIKeyKIEVFXTYTRVOLT-DSAKATLGSA-N
XLogP27.55
TPSA483.62 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds51
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003096.21
LogP ≤ 527.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
CID 160108597
N-[(3R)-3-[4-[[2-(carbamoylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-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]benzoic acid;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
CID 160447325
N-[(3R)-3-[4-[[2-(carbamoylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-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]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[[2-(dimethylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 161034498
N-[(3R)-3-[4-[[2-(carbamoylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
CID 161158583

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
The IUPAC name of N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate (CID 159141962) is N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
The canonical SMILES for N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.COC(=O)c1cccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)c1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CNC(=O)c2ccccc2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Cn2ccnc2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
The InChIKey is KIEVFXTYTRVOLT-DSAKATLGSA-N. The full InChI is InChI=1S/C32H40ClN5O4S.C31H38ClN5O4S.C30H35Cl2N5O3S.C29H37Cl2F3N6O3S.C26H32Cl2N6O2S/c1-5-42-31(40)25-6-8-26(9-7-25)36-32(41)38(19-24-13-17-43-20-24)27-11-15-37(16-12-27)22(3)10-14-34-30(39)29-21(2)18-28(33)35-23(29)4;1-20-16-27(32)34-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-23-11-15-42-19-23)31(40)35-25-7-5-6-24(17-25)30(39)41-4;1-20-16-25(31)35-28(32)27(20)30(40)33-12-8-21(2)36-13-9-24(10-14-36)37(18-22-11-15-41-19-22)26(38)17-34-29(39)23-6-4-3-5-7-23;1-18-15-23(30)37-25(31)24(18)26(41)35-9-3-19(2)38-12-6-22(7-13-38)40(16-20-8-14-44-17-20)28(43)36-21-4-10-39(11-5-21)27(42)29(32,33)34;1-18-13-22(27)31-25(28)24(18)26(36)30-7-3-19(2)33-9-4-21(5-10-33)34(14-20-6-12-37-16-20)23(35)15-32-11-8-29-17-32/h6-9,13,17-18,20,22,27H,5,10-12,14-16,19H2,1-4H3,(H,34,39)(H,36,41);5-7,11,15-17,19,21,26H,8-10,12-14,18H2,1-4H3,(H,33,38)(H,35,40);3-7,11,15-16,19,21,24H,8-10,12-14,17-18H2,1-2H3,(H,33,40)(H,34,39);8,14-15,17,19,21-22H,3-7,9-13,16H2,1-2H3,(H,35,41)(H,36,43);6,8,11-13,16-17,19,21H,3-5,7,9-10,14-15H2,1-2H3,(H,30,36)/t22-;2*21-;2*19-/m11111/s1.
What are the key properties of N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate has a molecular weight of 3096.21 g/mol, XLogP of 27.55, 51 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[4-[(2-benzamidoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 159141962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).