N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane

C85H131F6N19O19 — CID 165061219

IUPACN-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane
SMILESC.C.C.C.COC(C)(C)C(=O)N[C@@H](CCC/N=C(/N)CC#N)C(=O)COc1cc(C)nc(C)c1.COC(C)(C)C(=O)N[C@@H](CCC/N=C(/N)CC#N)C(=O)COc1ccon1.COC(C)(C)C(=O)N[C@@H](CCC/N=C(/N)CC#N)C(=O)COc1cnc(C)nc1.COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)CC(=O)OCc1ccccc1)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H31F6N3O6.C21H31N5O4.C19H28N6O4.C17H25N5O5.4CH4/c1-22(2,37-3)21(36)33-16(17(34)14-39-20(23(25,26)27)24(28,29)30)10-7-11-32-18(31)12-19(35)38-13-15-8-5-4-6-9-15;1-14-11-16(12-15(2)25-14)30-13-18(27)17(26-20(28)21(3,4)29-5)7-6-10-24-19(23)8-9-22;1-13-23-10-14(11-24-13)29-12-16(26)15(25-18(27)19(2,3)28-4)6-5-9-22-17(21)7-8-20;1-17(2,25-3)16(24)21-12(5-4-9-20-14(19)6-8-18)13(23)11-26-15-7-10-27-22-15;;;;/h4-6,8-9,16,20H,7,10-14H2,1-3H3,(H2,31,32)(H,33,36);11-12,17H,6-8,10,13H2,1-5H3,(H2,23,24)(H,26,28);10-11,15H,5-7,9,12H2,1-4H3,(H2,21,22)(H,25,27);7,10,12H,4-6,9,11H2,1-3H3,(H2,19,20)(H,21,24);4*1H4/t16-;17-;15-;12-;;;;/m0000..../s1
InChIKeyRFUZGKMOPLKSGF-AWHNNCIOSA-N
MW1837.08 g/mol
LogP8.67
Rot. Bonds51

About N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane

N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane (PubChem CID 165061219) has the molecular formula C85H131F6N19O19 and a molecular weight of 1837.08 g/mol. Its IUPAC name is N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane.

Molecular Properties

Compound NameN-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane
PubChem CID165061219
Molecular FormulaC85H131F6N19O19
Molecular Weight1837.08 g/mol
Exact Mass1835.98
IUPAC NameN-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane
SMILESC.C.C.C.COC(C)(C)C(=O)N[C@@H](CCC/N=C(/N)CC#N)C(=O)COc1cc(C)nc(C)c1.COC(C)(C)C(=O)N[C@@H](CCC/N=C(/N)CC#N)C(=O)COc1ccon1.COC(C)(C)C(=O)N[C@@H](CCC/N=C(/N)CC#N)C(=O)COc1cnc(C)nc1.COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)CC(=O)OCc1ccccc1)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H31F6N3O6.C21H31N5O4.C19H28N6O4.C17H25N5O5.4CH4/c1-22(2,37-3)21(36)33-16(17(34)14-39-20(23(25,26)27)24(28,29)30)10-7-11-32-18(31)12-19(35)38-13-15-8-5-4-6-9-15;1-14-11-16(12-15(2)25-14)30-13-18(27)17(26-20(28)21(3,4)29-5)7-6-10-24-19(23)8-9-22;1-13-23-10-14(11-24-13)29-12-16(26)15(25-18(27)19(2,3)28-4)6-5-9-22-17(21)7-8-20;1-17(2,25-3)16(24)21-12(5-4-9-20-14(19)6-8-18)13(23)11-26-15-7-10-27-22-15;;;;/h4-6,8-9,16,20H,7,10-14H2,1-3H3,(H2,31,32)(H,33,36);11-12,17H,6-8,10,13H2,1-5H3,(H2,23,24)(H,26,28);10-11,15H,5-7,9,12H2,1-4H3,(H2,21,22)(H,25,27);7,10,12H,4-6,9,11H2,1-3H3,(H2,19,20)(H,21,24);4*1H4/t16-;17-;15-;12-;;;;/m0000..../s1
InChIKeyRFUZGKMOPLKSGF-AWHNNCIOSA-N
XLogP8.67
TPSA574.41 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds51
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001837.08
LogP ≤ 58.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane?
The IUPAC name of N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane (CID 165061219) is N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane.
What is the SMILES notation for N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane?
The canonical SMILES for N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane is C.C.C.C.COC(C)(C)C(=O)N[C@@H](CCC/N=C(/N)CC#N)C(=O)COc1cc(C)nc(C)c1.COC(C)(C)C(=O)N[C@@H](CCC/N=C(/N)CC#N)C(=O)COc1ccon1.COC(C)(C)C(=O)N[C@@H](CCC/N=C(/N)CC#N)C(=O)COc1cnc(C)nc1.COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)CC(=O)OCc1ccccc1)C(=O)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane?
The InChIKey is RFUZGKMOPLKSGF-AWHNNCIOSA-N. The full InChI is InChI=1S/C24H31F6N3O6.C21H31N5O4.C19H28N6O4.C17H25N5O5.4CH4/c1-22(2,37-3)21(36)33-16(17(34)14-39-20(23(25,26)27)24(28,29)30)10-7-11-32-18(31)12-19(35)38-13-15-8-5-4-6-9-15;1-14-11-16(12-15(2)25-14)30-13-18(27)17(26-20(28)21(3,4)29-5)7-6-10-24-19(23)8-9-22;1-13-23-10-14(11-24-13)29-12-16(26)15(25-18(27)19(2,3)28-4)6-5-9-22-17(21)7-8-20;1-17(2,25-3)16(24)21-12(5-4-9-20-14(19)6-8-18)13(23)11-26-15-7-10-27-22-15;;;;/h4-6,8-9,16,20H,7,10-14H2,1-3H3,(H2,31,32)(H,33,36);11-12,17H,6-8,10,13H2,1-5H3,(H2,23,24)(H,26,28);10-11,15H,5-7,9,12H2,1-4H3,(H2,21,22)(H,25,27);7,10,12H,4-6,9,11H2,1-3H3,(H2,19,20)(H,21,24);4*1H4/t16-;17-;15-;12-;;;;/m0000..../s1.
What are the key properties of N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane?
N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane has a molecular weight of 1837.08 g/mol, XLogP of 8.67, 51 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane is sourced from PubChem (CID 165061219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).