methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid

C186H237N26O36+9 — CID 157413110

IUPACmethyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid
SMILESCC(C)N(C)C(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.CC(C)NC(=O)CNC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.CC(C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CCC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.COC(=O)[C@@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(C)C.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O5.C22H28N4O4.2C22H27N3O5.2C21H25N3O5.C21H27N3O3.2C17H20N2O2/c1-16(2)20(22(28)30-4)25-21(27)19-10-12-26(13-11-19)15-31-23(29)24-17(3)14-18-8-6-5-7-9-18;1-16(2)24-20(27)14-23-21(28)19-9-11-26(12-10-19)15-30-22(29)25-17(3)13-18-7-5-4-6-8-18;1-15(2)19(21(27)28)24-20(26)18-9-11-25(12-10-18)14-30-22(29)23-16(3)13-17-7-5-4-6-8-17;1-3-7-19(21(27)28)24-20(26)18-10-12-25(13-11-18)15-30-22(29)23-16(2)14-17-8-5-4-6-9-17;2*1-3-18(20(26)27)23-19(25)17-9-11-24(12-10-17)14-29-21(28)22-15(2)13-16-7-5-4-6-8-16;1-16(2)23(4)20(25)19-10-12-24(13-11-19)15-27-21(26)22-17(3)14-18-8-6-5-7-9-18;2*1-14-8-10-19(11-9-14)13-21-17(20)18-15(2)12-16-6-4-3-5-7-16/h5-13,16-17,20H,14-15H2,1-4H3,(H-,24,25,27,29);4-12,16-17H,13-15H2,1-3H3,(H2-,23,24,25,27,28,29);4-12,15-16,19H,13-14H2,1-3H3,(H2-,23,24,26,27,28,29);4-6,8-13,16,19H,3,7,14-15H2,1-2H3,(H2-,23,24,26,27,28,29);2*4-12,15,18H,3,13-14H2,1-2H3,(H2-,22,23,25,26,27,28);5-13,16-17H,14-15H2,1-4H3;2*3-11,15H,12-13H2,1-2H3/p+9/t17-,20-;17-;2*16-,19-;2*15-,18-;17-;2*15-/m000000000/s1
InChIKeyWADWZQWVZGWEAN-UHCAUZEYSA-W
MW3413.09 g/mol
LogP19.89
Rot. Bonds72

About methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid

methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid (PubChem CID 157413110) has the molecular formula C186H237N26O36+9 and a molecular weight of 3413.09 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid
PubChem CID157413110
Molecular FormulaC186H237N26O36+9
Molecular Weight3413.09 g/mol
Exact Mass3410.75
IUPAC Namemethyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid
SMILESCC(C)N(C)C(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.CC(C)NC(=O)CNC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.CC(C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CCC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.COC(=O)[C@@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(C)C.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O5.C22H28N4O4.2C22H27N3O5.2C21H25N3O5.C21H27N3O3.2C17H20N2O2/c1-16(2)20(22(28)30-4)25-21(27)19-10-12-26(13-11-19)15-31-23(29)24-17(3)14-18-8-6-5-7-9-18;1-16(2)24-20(27)14-23-21(28)19-9-11-26(12-10-19)15-30-22(29)25-17(3)13-18-7-5-4-6-8-18;1-15(2)19(21(27)28)24-20(26)18-9-11-25(12-10-18)14-30-22(29)23-16(3)13-17-7-5-4-6-8-17;1-3-7-19(21(27)28)24-20(26)18-10-12-25(13-11-18)15-30-22(29)23-16(2)14-17-8-5-4-6-9-17;2*1-3-18(20(26)27)23-19(25)17-9-11-24(12-10-17)14-29-21(28)22-15(2)13-16-7-5-4-6-8-16;1-16(2)23(4)20(25)19-10-12-24(13-11-19)15-27-21(26)22-17(3)14-18-8-6-5-7-9-18;2*1-14-8-10-19(11-9-14)13-21-17(20)18-15(2)12-16-6-4-3-5-7-16/h5-13,16-17,20H,14-15H2,1-4H3,(H-,24,25,27,29);4-12,16-17H,13-15H2,1-3H3,(H2-,23,24,25,27,28,29);4-12,15-16,19H,13-14H2,1-3H3,(H2-,23,24,26,27,28,29);4-6,8-13,16,19H,3,7,14-15H2,1-2H3,(H2-,23,24,26,27,28,29);2*4-12,15,18H,3,13-14H2,1-2H3,(H2-,22,23,25,26,27,28);5-13,16-17H,14-15H2,1-4H3;2*3-11,15H,12-13H2,1-2H3/p+9/t17-,20-;17-;2*16-,19-;2*15-,18-;17-;2*15-/m000000000/s1
InChIKeyWADWZQWVZGWEAN-UHCAUZEYSA-W
XLogP19.89
TPSA779.40 Ų
H-Bond Donors20
H-Bond Acceptors32
Rotatable Bonds72
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003413.09
LogP ≤ 519.89
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1032

Analyze methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-4-ylmethylamino)propan-1-one;pyridine-4-carbaldehyde
CID 157490319
CID 158088185
CID 158088185
ethyl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;(2R)-N-propan-2-yl-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide;(2S)-N-propan-2-yl-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide;(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylic acid;(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylic acid;(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylic acid;(2S)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylic acid
CID 158681909
ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate;ethyl 4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate;N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide;N-propan-2-yl-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide;N-propan-2-yl-2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylic acid;4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylic acid
CID 158933790
ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate;ethyl 4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate;ethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide;1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylic acid;4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylic acid
CID 162012645
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164947932
tris(carbon dioxide);4-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 164950052
tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
CID 164955103
tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
CID 164983994
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-5-methyl-2-phenylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 165028784
tris(carbon dioxide);4-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
CID 165047361
1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide;4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide;4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid;2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid;2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid
CID 165052474

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid?
The IUPAC name of methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid (CID 157413110) is methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid is CC(C)N(C)C(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.CC(C)NC(=O)CNC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.CC(C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CCC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.COC(=O)[C@@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(C)C.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.
What is the InChIKey of methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid?
The InChIKey is WADWZQWVZGWEAN-UHCAUZEYSA-W. The full InChI is InChI=1S/C23H29N3O5.C22H28N4O4.2C22H27N3O5.2C21H25N3O5.C21H27N3O3.2C17H20N2O2/c1-16(2)20(22(28)30-4)25-21(27)19-10-12-26(13-11-19)15-31-23(29)24-17(3)14-18-8-6-5-7-9-18;1-16(2)24-20(27)14-23-21(28)19-9-11-26(12-10-19)15-30-22(29)25-17(3)13-18-7-5-4-6-8-18;1-15(2)19(21(27)28)24-20(26)18-9-11-25(12-10-18)14-30-22(29)23-16(3)13-17-7-5-4-6-8-17;1-3-7-19(21(27)28)24-20(26)18-10-12-25(13-11-18)15-30-22(29)23-16(2)14-17-8-5-4-6-9-17;2*1-3-18(20(26)27)23-19(25)17-9-11-24(12-10-17)14-29-21(28)22-15(2)13-16-7-5-4-6-8-16;1-16(2)23(4)20(25)19-10-12-24(13-11-19)15-27-21(26)22-17(3)14-18-8-6-5-7-9-18;2*1-14-8-10-19(11-9-14)13-21-17(20)18-15(2)12-16-6-4-3-5-7-16/h5-13,16-17,20H,14-15H2,1-4H3,(H-,24,25,27,29);4-12,16-17H,13-15H2,1-3H3,(H2-,23,24,25,27,28,29);4-12,15-16,19H,13-14H2,1-3H3,(H2-,23,24,26,27,28,29);4-6,8-13,16,19H,3,7,14-15H2,1-2H3,(H2-,23,24,26,27,28,29);2*4-12,15,18H,3,13-14H2,1-2H3,(H2-,22,23,25,26,27,28);5-13,16-17H,14-15H2,1-4H3;2*3-11,15H,12-13H2,1-2H3/p+9/t17-,20-;17-;2*16-,19-;2*15-,18-;17-;2*15-/m000000000/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid?
methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid has a molecular weight of 3413.09 g/mol, XLogP of 19.89, 72 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;[4-[methyl(propan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);[4-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;bis((2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid);(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 157413110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).