N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide

C61H82N6O13 — CID 157108737

IUPACN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1.CO.CO
InChIInChI=1S/C32H41N3O6.C27H33N3O5.2CH4O/c1-32(31(38)33-2,28(36)23-41-29-6-4-5-19-40-29)34(3)30(37)27-15-13-25(14-16-27)8-7-24-9-11-26(12-10-24)22-35-17-20-39-21-18-35;1-27(24(32)19-31,26(34)28-2)29(3)25(33)23-12-10-21(11-13-23)5-4-20-6-8-22(9-7-20)18-30-14-16-35-17-15-30;2*1-2/h7-16,29H,4-6,17-23H2,1-3H3,(H,33,38);4-13,31H,14-19H2,1-3H3,(H,28,34);2*2H,1H3/b8-7+;5-4+;;/t29?,32-;27-;;/m11../s1
InChIKeyAGPIBXDTWBKLFD-WZTUBQJWSA-N
MW1107.36 g/mol
LogP4.42
Rot. Bonds20

About N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide

N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide (PubChem CID 157108737) has the molecular formula C61H82N6O13 and a molecular weight of 1107.36 g/mol. Its IUPAC name is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
PubChem CID157108737
Molecular FormulaC61H82N6O13
Molecular Weight1107.36 g/mol
Exact Mass1106.59
IUPAC NameN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1.CO.CO
InChIInChI=1S/C32H41N3O6.C27H33N3O5.2CH4O/c1-32(31(38)33-2,28(36)23-41-29-6-4-5-19-40-29)34(3)30(37)27-15-13-25(14-16-27)8-7-24-9-11-26(12-10-24)22-35-17-20-39-21-18-35;1-27(24(32)19-31,26(34)28-2)29(3)25(33)23-12-10-21(11-13-23)5-4-20-6-8-22(9-7-20)18-30-14-16-35-17-15-30;2*1-2/h7-16,29H,4-6,17-23H2,1-3H3,(H,33,38);4-13,31H,14-19H2,1-3H3,(H,28,34);2*2H,1H3/b8-7+;5-4+;;/t29?,32-;27-;;/m11../s1
InChIKeyAGPIBXDTWBKLFD-WZTUBQJWSA-N
XLogP4.42
TPSA237.05 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.36
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide with MolForge

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Related Compounds

N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 157108739
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 159957020
4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 158705988
N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
CID 89413278
4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 161171999
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 161417861
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide
CID 152885356
4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide
CID 162210635
N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide
CID 162136580
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methylbenzamide
CID 158705987
(2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 89448033
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]benzoyl]amino]propanediamide
CID 89448145

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide?
The IUPAC name of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide (CID 157108737) is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide.
What is the SMILES notation for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide?
The canonical SMILES for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide is CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1.CO.CO.
What is the InChIKey of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide?
The InChIKey is AGPIBXDTWBKLFD-WZTUBQJWSA-N. The full InChI is InChI=1S/C32H41N3O6.C27H33N3O5.2CH4O/c1-32(31(38)33-2,28(36)23-41-29-6-4-5-19-40-29)34(3)30(37)27-15-13-25(14-16-27)8-7-24-9-11-26(12-10-24)22-35-17-20-39-21-18-35;1-27(24(32)19-31,26(34)28-2)29(3)25(33)23-12-10-21(11-13-23)5-4-20-6-8-22(9-7-20)18-30-14-16-35-17-15-30;2*1-2/h7-16,29H,4-6,17-23H2,1-3H3,(H,33,38);4-13,31H,14-19H2,1-3H3,(H,28,34);2*2H,1H3/b8-7+;5-4+;;/t29?,32-;27-;;/m11../s1.
What are the key properties of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide?
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide has a molecular weight of 1107.36 g/mol, XLogP of 4.42, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide is sourced from PubChem (CID 157108737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).