tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate

C28H43N3O4 — CID 139566676

IUPACtert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate
SMILESC/C(C=O)=C/C(=C\N(C)C)/C(=N/c1cc(CNC(C(=O)OC(C)(C)C)C(C)O)ccc1C)C(C)C
InChIInChI=1S/C28H43N3O4/c1-18(2)25(23(16-31(9)10)13-19(3)17-32)30-24-14-22(12-11-20(24)4)15-29-26(21(5)33)27(34)35-28(6,7)8/h11-14,16-18,21,26,29,33H,15H2,1-10H3/b19-13-,23-16+,30-25+
InChIKeyLOYMRLARNLTRMO-JYXCGTSRSA-N
MW485.67 g/mol
LogP4.49
Rot. Bonds11

About tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate

tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate (PubChem CID 139566676) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate
PubChem CID139566676
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Nametert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate
SMILESC/C(C=O)=C/C(=C\N(C)C)/C(=N/c1cc(CNC(C(=O)OC(C)(C)C)C(C)O)ccc1C)C(C)C
InChIInChI=1S/C28H43N3O4/c1-18(2)25(23(16-31(9)10)13-19(3)17-32)30-24-14-22(12-11-20(24)4)15-29-26(21(5)33)27(34)35-28(6,7)8/h11-14,16-18,21,26,29,33H,15H2,1-10H3/b19-13-,23-16+,30-25+
InChIKeyLOYMRLARNLTRMO-JYXCGTSRSA-N
XLogP4.49
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate?
The IUPAC name of tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate (CID 139566676) is tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate is C/C(C=O)=C/C(=C\N(C)C)/C(=N/c1cc(CNC(C(=O)OC(C)(C)C)C(C)O)ccc1C)C(C)C.
What is the InChIKey of tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate?
The InChIKey is LOYMRLARNLTRMO-JYXCGTSRSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-18(2)25(23(16-31(9)10)13-19(3)17-32)30-24-14-22(12-11-20(24)4)15-29-26(21(5)33)27(34)35-28(6,7)8/h11-14,16-18,21,26,29,33H,15H2,1-10H3/b19-13-,23-16+,30-25+.
What are the key properties of tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate?
tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate has a molecular weight of 485.67 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 139566676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).