[(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane

C27H51N3O6 — CID 144631614

IUPAC[(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane
SMILESCC.CC(C)C.CCC.COCC(C)(C)[C@@H](OC(=O)c1cccnc1)C(=O)NCCC(=O)OCCN
InChIInChI=1S/C18H27N3O6.C4H10.C3H8.C2H6/c1-18(2,12-25-3)15(27-17(24)13-5-4-8-20-11-13)16(23)21-9-6-14(22)26-10-7-19;1-4(2)3;1-3-2;1-2/h4-5,8,11,15H,6-7,9-10,12,19H2,1-3H3,(H,21,23);4H,1-3H3;3H2,1-2H3;1-2H3/t15-;;;/m0.../s1
InChIKeyJZFDTVFDRFLVOP-CFZZCFLMSA-N
MW513.72 g/mol
LogP4.39
Rot. Bonds11

About [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane

[(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane (PubChem CID 144631614) has the molecular formula C27H51N3O6 and a molecular weight of 513.72 g/mol. Its IUPAC name is [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane.

Molecular Properties

Compound Name[(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane
PubChem CID144631614
Molecular FormulaC27H51N3O6
Molecular Weight513.72 g/mol
Exact Mass513.38
IUPAC Name[(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane
SMILESCC.CC(C)C.CCC.COCC(C)(C)[C@@H](OC(=O)c1cccnc1)C(=O)NCCC(=O)OCCN
InChIInChI=1S/C18H27N3O6.C4H10.C3H8.C2H6/c1-18(2,12-25-3)15(27-17(24)13-5-4-8-20-11-13)16(23)21-9-6-14(22)26-10-7-19;1-4(2)3;1-3-2;1-2/h4-5,8,11,15H,6-7,9-10,12,19H2,1-3H3,(H,21,23);4H,1-3H3;3H2,1-2H3;1-2H3/t15-;;;/m0.../s1
InChIKeyJZFDTVFDRFLVOP-CFZZCFLMSA-N
XLogP4.39
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.72
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane with MolForge

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Related Compounds

[(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 74763348
2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid
CID 74762667
[2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
CID 123384560
2-aminoethyl pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174924266
ethane;5-methylhexan-3-yl pyridine-3-carboxylate
CID 153333067
(111C)methyl pyridine-3-carboxylate
CID 11309537
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
2-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)propanamide
CID 119060315
N-[4-(2-aminoethoxy)phenyl]-N-methylpyridine-3-carboxamide
CID 28755886
3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate
CID 167090958
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane?
The IUPAC name of [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane (CID 144631614) is [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane.
What is the SMILES notation for [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane?
The canonical SMILES for [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane is CC.CC(C)C.CCC.COCC(C)(C)[C@@H](OC(=O)c1cccnc1)C(=O)NCCC(=O)OCCN.
What is the InChIKey of [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane?
The InChIKey is JZFDTVFDRFLVOP-CFZZCFLMSA-N. The full InChI is InChI=1S/C18H27N3O6.C4H10.C3H8.C2H6/c1-18(2,12-25-3)15(27-17(24)13-5-4-8-20-11-13)16(23)21-9-6-14(22)26-10-7-19;1-4(2)3;1-3-2;1-2/h4-5,8,11,15H,6-7,9-10,12,19H2,1-3H3,(H,21,23);4H,1-3H3;3H2,1-2H3;1-2H3/t15-;;;/m0.../s1.
What are the key properties of [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane?
[(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane has a molecular weight of 513.72 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane is sourced from PubChem (CID 144631614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).