3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt

C32H40CoN2O4 — CID 11284567

IUPAC3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt
SMILESCC(=O)C(=CN[C@@H](c1c(C)cc(C)cc1C)[C@@H](NC=C(C(C)=O)C(C)=O)c1c(C)cc(C)cc1C)C(C)=O.[Co]
InChIInChI=1S/C32H40N2O4.Co/c1-17-11-19(3)29(20(4)12-17)31(33-15-27(23(7)35)24(8)36)32(34-16-28(25(9)37)26(10)38)30-21(5)13-18(2)14-22(30)6;/h11-16,31-34H,1-10H3;/t31-,32-;/m0./s1
InChIKeyWDSKJOXWWBKMGO-UEMXOEKYSA-N
MW575.62 g/mol
LogP5.62
Rot. Bonds11

About 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt

3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt (PubChem CID 11284567) has the molecular formula C32H40CoN2O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt.

Molecular Properties

Compound Name3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt
PubChem CID11284567
Molecular FormulaC32H40CoN2O4
Molecular Weight575.62 g/mol
Exact Mass575.23
IUPAC Name3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt
SMILESCC(=O)C(=CN[C@@H](c1c(C)cc(C)cc1C)[C@@H](NC=C(C(C)=O)C(C)=O)c1c(C)cc(C)cc1C)C(C)=O.[Co]
InChIInChI=1S/C32H40N2O4.Co/c1-17-11-19(3)29(20(4)12-17)31(33-15-27(23(7)35)24(8)36)32(34-16-28(25(9)37)26(10)38)30-21(5)13-18(2)14-22(30)6;/h11-16,31-34H,1-10H3;/t31-,32-;/m0./s1
InChIKeyWDSKJOXWWBKMGO-UEMXOEKYSA-N
XLogP5.62
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt 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
2-acetamido-2-(2,4,6-trimethylphenyl)acetic acid
CID 63704772
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
N-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]formamide
CID 15469540
N-[4-[1-(2,4,6-trimethylphenyl)ethylamino]phenyl]acetamide
CID 43824765
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
(Z)-3-[[(1R,2R)-2-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 172885175
(1S,2S)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 11289465
3-amino-2-methyl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116938024
3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione
CID 58964845
dilithium;2-(2,4,6-trimethylphenyl)propanedioate
CID 139411164
barium(2+);2-(2,4,6-trimethylphenyl)propanedioate
CID 153423889

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt?
The IUPAC name of 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt (CID 11284567) is 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt.
What is the SMILES notation for 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt?
The canonical SMILES for 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt is CC(=O)C(=CN[C@@H](c1c(C)cc(C)cc1C)[C@@H](NC=C(C(C)=O)C(C)=O)c1c(C)cc(C)cc1C)C(C)=O.[Co].
What is the InChIKey of 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt?
The InChIKey is WDSKJOXWWBKMGO-UEMXOEKYSA-N. The full InChI is InChI=1S/C32H40N2O4.Co/c1-17-11-19(3)29(20(4)12-17)31(33-15-27(23(7)35)24(8)36)32(34-16-28(25(9)37)26(10)38)30-21(5)13-18(2)14-22(30)6;/h11-16,31-34H,1-10H3;/t31-,32-;/m0./s1.
What are the key properties of 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt?
3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt has a molecular weight of 575.62 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt is sourced from PubChem (CID 11284567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).