2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal

C42H44N2O4 — CID 135467002

IUPAC2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal
SMILESCC(C=O)=C(N[C@H](c1ccccc1)[C@H](NC(C(=O)c1c(C)cc(C)cc1C)=C(C)C=O)c1ccccc1)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C42H44N2O4/c1-25-19-27(3)35(28(4)20-25)41(47)37(31(7)23-45)43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-38(32(8)24-46)42(48)36-29(5)21-26(2)22-30(36)6/h9-24,39-40,43-44H,1-8H3/t39-,40-/m1/s1
InChIKeyBSZSGQBBEOGAOZ-XRSDMRJBSA-N
MW640.82 g/mol
LogP8.21
Rot. Bonds13

About 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal

2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal (PubChem CID 135467002) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal.

Molecular Properties

Compound Name2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal
PubChem CID135467002
Molecular FormulaC42H44N2O4
Molecular Weight640.82 g/mol
Exact Mass640.33
IUPAC Name2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal
SMILESCC(C=O)=C(N[C@H](c1ccccc1)[C@H](NC(C(=O)c1c(C)cc(C)cc1C)=C(C)C=O)c1ccccc1)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C42H44N2O4/c1-25-19-27(3)35(28(4)20-25)41(47)37(31(7)23-45)43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-38(32(8)24-46)42(48)36-29(5)21-26(2)22-30(36)6/h9-24,39-40,43-44H,1-8H3/t39-,40-/m1/s1
InChIKeyBSZSGQBBEOGAOZ-XRSDMRJBSA-N
XLogP8.21
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal with MolForge

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Related Compounds

cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 10963540
cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 146157585
3,3-diphenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 3112974
(3S)-3-(4-methylphenyl)-3-phenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 2249230
N-(2-hydroxy-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 43416361
2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 18915759
N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 114295626
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
benzoic acid;2-methyl-1-phenylpropane-1,3-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 175366871
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90415261
diphenyl-bis(2,4,6-trimethylbenzoyl)phosphanium
CID 69491265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal?
The IUPAC name of 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal (CID 135467002) is 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal.
What is the SMILES notation for 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal?
The canonical SMILES for 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal is CC(C=O)=C(N[C@H](c1ccccc1)[C@H](NC(C(=O)c1c(C)cc(C)cc1C)=C(C)C=O)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal?
The InChIKey is BSZSGQBBEOGAOZ-XRSDMRJBSA-N. The full InChI is InChI=1S/C42H44N2O4/c1-25-19-27(3)35(28(4)20-25)41(47)37(31(7)23-45)43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-38(32(8)24-46)42(48)36-29(5)21-26(2)22-30(36)6/h9-24,39-40,43-44H,1-8H3/t39-,40-/m1/s1.
What are the key properties of 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal?
2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal has a molecular weight of 640.82 g/mol, XLogP of 8.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal is sourced from PubChem (CID 135467002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).