2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide

C35H54N6O5 — CID 139439211

IUPAC2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide
SMILESC=C(C)C(=C)N(CCN(CCNC(=O)C(=C)C)C(=O)C(=C)C)CCN(CCN(CCNC(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C35H54N6O5/c1-24(2)30(13)38(18-20-39(33(44)27(7)8)16-14-36-31(42)25(3)4)19-21-41(35(46)29(11)12)23-22-40(34(45)28(9)10)17-15-37-32(43)26(5)6/h1,3,5,7,9,11,13-23H2,2,4,6,8,10,12H3,(H,36,42)(H,37,43)
InChIKeyJJAIJXZVIRDEHA-UHFFFAOYSA-N
MW638.85 g/mol
LogP2.98
Rot. Bonds22

About 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide

2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide (PubChem CID 139439211) has the molecular formula C35H54N6O5 and a molecular weight of 638.85 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide
PubChem CID139439211
Molecular FormulaC35H54N6O5
Molecular Weight638.85 g/mol
Exact Mass638.42
IUPAC Name2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide
SMILESC=C(C)C(=C)N(CCN(CCNC(=O)C(=C)C)C(=O)C(=C)C)CCN(CCN(CCNC(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C35H54N6O5/c1-24(2)30(13)38(18-20-39(33(44)27(7)8)16-14-36-31(42)25(3)4)19-21-41(35(46)29(11)12)23-22-40(34(45)28(9)10)17-15-37-32(43)26(5)6/h1,3,5,7,9,11,13-23H2,2,4,6,8,10,12H3,(H,36,42)(H,37,43)
InChIKeyJJAIJXZVIRDEHA-UHFFFAOYSA-N
XLogP2.98
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.85
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide
CID 145023747
N-[2-[di(propan-2-yl)amino]ethyl]-2-methylprop-2-enamide
CID 87732978
N-[[hydroxymethyl(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide
CID 21330966
N-[2-[ethyl(methyl)amino]ethyl]-2-methylprop-2-enamide
CID 18414873
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-[3-[4-[(6-methyl-5-oxohept-6-enyl)-(2-methylprop-2-enoyl)amino]butyl-(2-methylprop-2-enoyl)amino]propyl]prop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)-N-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide;2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide;N-[3-[4-[5-oxohept-6-enyl(prop-2-enoyl)amino]butyl-prop-2-enoylamino]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)-N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[2-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
CID 161490097
2-methyl-N-[2-[methyl(octa-3,7-dienyl)amino]ethyl]prop-2-enamide
CID 91003328
N-[2-[dodecyl(methyl)amino]ethyl]-2-methylprop-2-enamide
CID 88943735
2-methyl-N-[2-(N-phenylanilino)ethyl]prop-2-enamide
CID 68579167
ethane;2-methyl-N-[2-(methylamino)ethyl]prop-2-enamide
CID 145071357
N-[3-[3-acetamidopropyl(methyl)amino]propyl]-2-methylprop-2-enamide
CID 87413302

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide (CID 139439211) is 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide is C=C(C)C(=C)N(CCN(CCNC(=O)C(=C)C)C(=O)C(=C)C)CCN(CCN(CCNC(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide?
The InChIKey is JJAIJXZVIRDEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N6O5/c1-24(2)30(13)38(18-20-39(33(44)27(7)8)16-14-36-31(42)25(3)4)19-21-41(35(46)29(11)12)23-22-40(34(45)28(9)10)17-15-37-32(43)26(5)6/h1,3,5,7,9,11,13-23H2,2,4,6,8,10,12H3,(H,36,42)(H,37,43).
What are the key properties of 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide?
2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide has a molecular weight of 638.85 g/mol, XLogP of 2.98, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 139439211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).