tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride

C90H127Cl4IN10O20 — CID 158823558

IUPACtert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride
SMILESCOC(C)(C)C.C[C@@H](Cc1ccccc1)NC(=O)OCCl.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)cc1.C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccncc1)C(=O)OC(C)(C)C.Cl.O=C(Cl)c1ccncc1.[Cl-].[I-]
InChIInChI=1S/C29H41N3O6.C21H25N3O6.C18H28N2O4.C11H14ClNO2.C6H4ClNO.C5H12O.2ClH.HI/c1-20(18-22-12-10-9-11-13-22)30-27(35)36-19-32-16-14-23(15-17-32)25(33)31-24(21(2)37-28(3,4)5)26(34)38-29(6,7)8;1-14(12-16-6-4-3-5-7-16)22-21(29)30-13-24-10-8-17(9-11-24)19(26)23-18(15(2)25)20(27)28;1-12(23-17(2,3)4)14(16(22)24-18(5,6)7)20-15(21)13-8-10-19-11-9-13;1-9(13-11(14)15-8-12)7-10-5-3-2-4-6-10;7-6(9)5-1-3-8-4-2-5;1-5(2,3)6-4;;;/h9-17,20-21,24H,18-19H2,1-8H3,(H-,30,31,33,35);3-11,14-15,18,25H,12-13H2,1-2H3,(H2-,22,23,26,27,28,29);8-12,14H,1-7H3,(H,20,21);2-6,9H,7-8H2,1H3,(H,13,14);1-4H;1-4H3;3*1H/t20-,21+,24-;14-,15+,18-;12-,14+;9-;;;;;/m0010...../s1
InChIKeyHZYHIIYKOBSLFL-GUJNLIKJSA-N
MW1937.77 g/mol
LogP7.37
Rot. Bonds29

About tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride

tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride (PubChem CID 158823558) has the molecular formula C90H127Cl4IN10O20 and a molecular weight of 1937.77 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride
PubChem CID158823558
Molecular FormulaC90H127Cl4IN10O20
Molecular Weight1937.77 g/mol
Exact Mass1934.70
IUPAC Nametert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride
SMILESCOC(C)(C)C.C[C@@H](Cc1ccccc1)NC(=O)OCCl.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)cc1.C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccncc1)C(=O)OC(C)(C)C.Cl.O=C(Cl)c1ccncc1.[Cl-].[I-]
InChIInChI=1S/C29H41N3O6.C21H25N3O6.C18H28N2O4.C11H14ClNO2.C6H4ClNO.C5H12O.2ClH.HI/c1-20(18-22-12-10-9-11-13-22)30-27(35)36-19-32-16-14-23(15-17-32)25(33)31-24(21(2)37-28(3,4)5)26(34)38-29(6,7)8;1-14(12-16-6-4-3-5-7-16)22-21(29)30-13-24-10-8-17(9-11-24)19(26)23-18(15(2)25)20(27)28;1-12(23-17(2,3)4)14(16(22)24-18(5,6)7)20-15(21)13-8-10-19-11-9-13;1-9(13-11(14)15-8-12)7-10-5-3-2-4-6-10;7-6(9)5-1-3-8-4-2-5;1-5(2,3)6-4;;;/h9-17,20-21,24H,18-19H2,1-8H3,(H-,30,31,33,35);3-11,14-15,18,25H,12-13H2,1-2H3,(H2-,22,23,26,27,28,29);8-12,14H,1-7H3,(H,20,21);2-6,9H,7-8H2,1H3,(H,13,14);1-4H;1-4H3;3*1H/t20-,21+,24-;14-,15+,18-;12-,14+;9-;;;;;/m0010...../s1
InChIKeyHZYHIIYKOBSLFL-GUJNLIKJSA-N
XLogP7.37
TPSA390.72 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001937.77
LogP ≤ 57.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride?
The IUPAC name of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride (CID 158823558) is tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride?
The canonical SMILES for tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride is COC(C)(C)C.C[C@@H](Cc1ccccc1)NC(=O)OCCl.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)cc1.C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccncc1)C(=O)OC(C)(C)C.Cl.O=C(Cl)c1ccncc1.[Cl-].[I-].
What is the InChIKey of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride?
The InChIKey is HZYHIIYKOBSLFL-GUJNLIKJSA-N. The full InChI is InChI=1S/C29H41N3O6.C21H25N3O6.C18H28N2O4.C11H14ClNO2.C6H4ClNO.C5H12O.2ClH.HI/c1-20(18-22-12-10-9-11-13-22)30-27(35)36-19-32-16-14-23(15-17-32)25(33)31-24(21(2)37-28(3,4)5)26(34)38-29(6,7)8;1-14(12-16-6-4-3-5-7-16)22-21(29)30-13-24-10-8-17(9-11-24)19(26)23-18(15(2)25)20(27)28;1-12(23-17(2,3)4)14(16(22)24-18(5,6)7)20-15(21)13-8-10-19-11-9-13;1-9(13-11(14)15-8-12)7-10-5-3-2-4-6-10;7-6(9)5-1-3-8-4-2-5;1-5(2,3)6-4;;;/h9-17,20-21,24H,18-19H2,1-8H3,(H-,30,31,33,35);3-11,14-15,18,25H,12-13H2,1-2H3,(H2-,22,23,26,27,28,29);8-12,14H,1-7H3,(H,20,21);2-6,9H,7-8H2,1H3,(H,13,14);1-4H;1-4H3;3*1H/t20-,21+,24-;14-,15+,18-;12-,14+;9-;;;;;/m0010...../s1.
What are the key properties of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride?
tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride has a molecular weight of 1937.77 g/mol, XLogP of 7.37, 29 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoate;tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(pyridine-4-carbonylamino)butanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3R)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;2-methoxy-2-methylpropane;pyridine-4-carbonyl chloride;chloride;iodide;hydrochloride is sourced from PubChem (CID 158823558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).