[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate

C120H150N12O19+6 — CID 158076745

IUPAC[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate
SMILESCC(C)CC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.CC(C)[C@@H](C)CC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.C[C@H](CC(=O)OC[n+]1cccc(C(=O)N[C@H](C)COC(=O)c2ccc[n+](COC(=O)N[C@@H](C)Cc3ccccc3)c2)c1)Cc1ccccc1.C[C@H](CO)CC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.Cc1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1
InChIInChI=1S/C38H42N4O7.C23H30N2O3.C21H26N2O4.C21H26N2O3.C17H20N2O2/c1-28(20-31-12-6-4-7-13-31)21-35(43)48-26-41-18-10-16-33(23-41)36(44)39-30(3)25-47-37(45)34-17-11-19-42(24-34)27-49-38(46)40-29(2)22-32-14-8-5-9-15-32;1-17(2)18(3)13-22(26)21-11-8-12-25(15-21)16-28-23(27)24-19(4)14-20-9-6-5-7-10-20;1-16(14-24)11-20(25)19-9-6-10-23(13-19)15-27-21(26)22-17(2)12-18-7-4-3-5-8-18;1-16(2)12-20(24)19-10-7-11-23(14-19)15-26-21(25)22-17(3)13-18-8-5-4-6-9-18;1-14-7-6-10-19(12-14)13-21-17(20)18-15(2)11-16-8-4-3-5-9-16/h4-19,23-24,28-30H,20-22,25-27H2,1-3H3;5-12,15,17-19H,13-14,16H2,1-4H3;3-10,13,16-17,24H,11-12,14-15H2,1-2H3;4-11,14,16-17H,12-13,15H2,1-3H3;3-10,12,15H,11,13H2,1-2H3/p+6/t28-,29-,30+;18-,19-;16-,17-;17-;15-/m00000/s1
InChIKeyXIILPMYEGCOPDF-PYAJZPEBSA-T
MW2064.58 g/mol
LogP17.08
Rot. Bonds47

About [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate

[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate (PubChem CID 158076745) has the molecular formula C120H150N12O19+6 and a molecular weight of 2064.58 g/mol. Its IUPAC name is [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate
PubChem CID158076745
Molecular FormulaC120H150N12O19+6
Molecular Weight2064.58 g/mol
Exact Mass2063.11
IUPAC Name[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate
SMILESCC(C)CC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.CC(C)[C@@H](C)CC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.C[C@H](CC(=O)OC[n+]1cccc(C(=O)N[C@H](C)COC(=O)c2ccc[n+](COC(=O)N[C@@H](C)Cc3ccccc3)c2)c1)Cc1ccccc1.C[C@H](CO)CC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.Cc1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1
InChIInChI=1S/C38H42N4O7.C23H30N2O3.C21H26N2O4.C21H26N2O3.C17H20N2O2/c1-28(20-31-12-6-4-7-13-31)21-35(43)48-26-41-18-10-16-33(23-41)36(44)39-30(3)25-47-37(45)34-17-11-19-42(24-34)27-49-38(46)40-29(2)22-32-14-8-5-9-15-32;1-17(2)18(3)13-22(26)21-11-8-12-25(15-21)16-28-23(27)24-19(4)14-20-9-6-5-7-10-20;1-16(14-24)11-20(25)19-9-6-10-23(13-19)15-27-21(26)22-17(2)12-18-7-4-3-5-8-18;1-16(2)12-20(24)19-10-7-11-23(14-19)15-26-21(25)22-17(3)13-18-8-5-4-6-9-18;1-14-7-6-10-19(12-14)13-21-17(20)18-15(2)11-16-8-4-3-5-9-16/h4-19,23-24,28-30H,20-22,25-27H2,1-3H3;5-12,15,17-19H,13-14,16H2,1-4H3;3-10,13,16-17,24H,11-12,14-15H2,1-2H3;4-11,14,16-17H,12-13,15H2,1-3H3;3-10,12,15H,11,13H2,1-2H3/p+6/t28-,29-,30+;18-,19-;16-,17-;17-;15-/m00000/s1
InChIKeyXIILPMYEGCOPDF-PYAJZPEBSA-T
XLogP17.08
TPSA368.07 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds47
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002064.58
LogP ≤ 517.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

L-Altritol, 1,2,5,6-tetradeoxy-1,6-diphenyl-2,5-bis((2-(((2-pyridinylmethoxy)carbonyl)amino)benzoyl)amino)-
CID 468435
3-pyridylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(2-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamate
CID 471272
2-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(2-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamoyl]phenyl]carbamate
CID 468437
3-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(3-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamoyl]phenyl]carbamate
CID 468438
4-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(4-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamoyl]phenyl]carbamate
CID 468439
ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;3-(trifluoromethyl)aniline
CID 157240033
ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline
CID 157471461
ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;3-(trifluoromethyl)aniline
CID 160150818
ethyl 2-chloropyridine-3-carboxylate;ethyl (2R)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;3-(trifluoromethyl)aniline;trioxochromium
CID 162155095
[3-[6-[3-[6-[4-[[3,5-Bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate
CID 134178894
3-[(2S)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011708
3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011709

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate?
The IUPAC name of [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate (CID 158076745) is [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate is CC(C)CC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.CC(C)[C@@H](C)CC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.C[C@H](CC(=O)OC[n+]1cccc(C(=O)N[C@H](C)COC(=O)c2ccc[n+](COC(=O)N[C@@H](C)Cc3ccccc3)c2)c1)Cc1ccccc1.C[C@H](CO)CC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.Cc1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.
What is the InChIKey of [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate?
The InChIKey is XIILPMYEGCOPDF-PYAJZPEBSA-T. The full InChI is InChI=1S/C38H42N4O7.C23H30N2O3.C21H26N2O4.C21H26N2O3.C17H20N2O2/c1-28(20-31-12-6-4-7-13-31)21-35(43)48-26-41-18-10-16-33(23-41)36(44)39-30(3)25-47-37(45)34-17-11-19-42(24-34)27-49-38(46)40-29(2)22-32-14-8-5-9-15-32;1-17(2)18(3)13-22(26)21-11-8-12-25(15-21)16-28-23(27)24-19(4)14-20-9-6-5-7-10-20;1-16(14-24)11-20(25)19-9-6-10-23(13-19)15-27-21(26)22-17(2)12-18-7-4-3-5-8-18;1-16(2)12-20(24)19-10-7-11-23(14-19)15-26-21(25)22-17(3)13-18-8-5-4-6-9-18;1-14-7-6-10-19(12-14)13-21-17(20)18-15(2)11-16-8-4-3-5-9-16/h4-19,23-24,28-30H,20-22,25-27H2,1-3H3;5-12,15,17-19H,13-14,16H2,1-4H3;3-10,13,16-17,24H,11-12,14-15H2,1-2H3;4-11,14,16-17H,12-13,15H2,1-3H3;3-10,12,15H,11,13H2,1-2H3/p+6/t28-,29-,30+;18-,19-;16-,17-;17-;15-/m00000/s1.
What are the key properties of [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate?
[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate has a molecular weight of 2064.58 g/mol, XLogP of 17.08, 47 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 158076745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).