(E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide

C40H62N4O4 — CID 135296267

IUPAC(E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide
SMILESC=CCN(C/C=C/CN(C/C=C\C=C/C(=O)N(C)CCCCCCC/C=C/C(=O)N(CCCC)C1CCCCC1)C(=O)C=C)C(=O)C=C
InChIInChI=1S/C40H62N4O4/c1-6-10-35-44(36-26-18-16-19-27-36)40(48)29-20-14-12-11-13-15-22-31-41(5)39(47)28-21-17-23-32-43(38(46)9-4)34-25-24-33-42(30-7-2)37(45)8-3/h7-9,17,20-21,23-25,28-29,36H,2-4,6,10-16,18-19,22,26-27,30-35H2,1,5H3/b23-17-,25-24+,28-21-,29-20+
InChIKeyAALVBPVQWFZUJL-BBHLNVJXSA-N
MW662.96 g/mol
LogP7.19
Rot. Bonds25

About (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide

(E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide (PubChem CID 135296267) has the molecular formula C40H62N4O4 and a molecular weight of 662.96 g/mol. Its IUPAC name is (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide
PubChem CID135296267
Molecular FormulaC40H62N4O4
Molecular Weight662.96 g/mol
Exact Mass662.48
IUPAC Name(E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide
SMILESC=CCN(C/C=C/CN(C/C=C\C=C/C(=O)N(C)CCCCCCC/C=C/C(=O)N(CCCC)C1CCCCC1)C(=O)C=C)C(=O)C=C
InChIInChI=1S/C40H62N4O4/c1-6-10-35-44(36-26-18-16-19-27-36)40(48)29-20-14-12-11-13-15-22-31-41(5)39(47)28-21-17-23-32-43(38(46)9-4)34-25-24-33-42(30-7-2)37(45)8-3/h7-9,17,20-21,23-25,28-29,36H,2-4,6,10-16,18-19,22,26-27,30-35H2,1,5H3/b23-17-,25-24+,28-21-,29-20+
InChIKeyAALVBPVQWFZUJL-BBHLNVJXSA-N
XLogP7.19
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.96
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide with MolForge

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Related Compounds

(E)-N-butyl-N-cyclohexyl-9-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]non-2-enamide
CID 155201473
(E)-N-cyclohexyl-N-ethylhex-2-enamide
CID 26794549
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284664
(2Z,4E)-N'-ethyl-N'-[3-[ethyl(prop-2-enoyl)amino]propyl]-N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]hexa-2,4-dienediamide
CID 135296269
(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one
CID 89061533
calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
CID 101284638
sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
CID 101284623
sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
CID 101284684
potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
CID 101284661
3-[hexadec-2-enoyl(methyl)amino]propanoic acid
CID 139936776
(E)-1-cyclohexylnon-2-en-1-one
CID 101268204
3-cyclohexyloxy-N-methyl-N-[(Z)-octadec-9-enyl]propanamide
CID 169179957

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide?
The IUPAC name of (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide (CID 135296267) is (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide.
What is the SMILES notation for (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide?
The canonical SMILES for (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide is C=CCN(C/C=C/CN(C/C=C\C=C/C(=O)N(C)CCCCCCC/C=C/C(=O)N(CCCC)C1CCCCC1)C(=O)C=C)C(=O)C=C.
What is the InChIKey of (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide?
The InChIKey is AALVBPVQWFZUJL-BBHLNVJXSA-N. The full InChI is InChI=1S/C40H62N4O4/c1-6-10-35-44(36-26-18-16-19-27-36)40(48)29-20-14-12-11-13-15-22-31-41(5)39(47)28-21-17-23-32-43(38(46)9-4)34-25-24-33-42(30-7-2)37(45)8-3/h7-9,17,20-21,23-25,28-29,36H,2-4,6,10-16,18-19,22,26-27,30-35H2,1,5H3/b23-17-,25-24+,28-21-,29-20+.
What are the key properties of (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide?
(E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide has a molecular weight of 662.96 g/mol, XLogP of 7.19, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N-cyclohexyl-10-[methyl-[(2Z,4Z)-6-[prop-2-enoyl-[(E)-4-[prop-2-enoyl(prop-2-enyl)amino]but-2-enyl]amino]hexa-2,4-dienoyl]amino]dec-2-enamide is sourced from PubChem (CID 135296267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).