(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

C39H60N4O4 — CID 155201473

IUPAC(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
SMILESC=CCN(C/C=C/CN(C/C=C\C=C/C(=O)N(C)CCCCCC/C=C/C(=O)N(CCCC)C1CCCCC1)C(=O)C=C)C(=O)C=C
InChIInChI=1S/C39H60N4O4/c1-6-10-34-43(35-25-17-15-18-26-35)39(47)28-19-13-11-12-14-21-30-40(5)38(46)27-20-16-22-31-42(37(45)9-4)33-24-23-32-41(29-7-2)36(44)8-3/h7-9,16,19-20,22-24,27-28,35H,2-4,6,10-15,17-18,21,25-26,29-34H2,1,5H3/b22-16-,24-23+,27-20-,28-19+
InChIKeyCVOCHVATYUNAGJ-UCJYQMTPSA-N
MW648.93 g/mol
LogP6.80
Rot. Bonds24

About (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

(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 (PubChem CID 155201473) has the molecular formula C39H60N4O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155201473
Molecular FormulaC39H60N4O4
Molecular Weight648.93 g/mol
Exact Mass648.46
IUPAC Name(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
SMILESC=CCN(C/C=C/CN(C/C=C\C=C/C(=O)N(C)CCCCCC/C=C/C(=O)N(CCCC)C1CCCCC1)C(=O)C=C)C(=O)C=C
InChIInChI=1S/C39H60N4O4/c1-6-10-34-43(35-25-17-15-18-26-35)39(47)28-19-13-11-12-14-21-30-40(5)38(46)27-20-16-22-31-42(37(45)9-4)33-24-23-32-41(29-7-2)36(44)8-3/h7-9,16,19-20,22-24,27-28,35H,2-4,6,10-15,17-18,21,25-26,29-34H2,1,5H3/b22-16-,24-23+,27-20-,28-19+
InChIKeyCVOCHVATYUNAGJ-UCJYQMTPSA-N
XLogP6.80
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 56.80
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-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 with MolForge

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Related Compounds

(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
(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)-tetracos-2-enoyl]amino]butane-1-sulfonate
CID 101284684
sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
CID 101284623
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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C/C=C/CN(C/C=C\C=C/C(=O)N(C)CCCCCC/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-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?
The InChIKey is CVOCHVATYUNAGJ-UCJYQMTPSA-N. The full InChI is InChI=1S/C39H60N4O4/c1-6-10-34-43(35-25-17-15-18-26-35)39(47)28-19-13-11-12-14-21-30-40(5)38(46)27-20-16-22-31-42(37(45)9-4)33-24-23-32-41(29-7-2)36(44)8-3/h7-9,16,19-20,22-24,27-28,35H,2-4,6,10-15,17-18,21,25-26,29-34H2,1,5H3/b22-16-,24-23+,27-20-,28-19+.
What are the key properties of (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?
(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 has a molecular weight of 648.93 g/mol, XLogP of 6.80, 24 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-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 is sourced from PubChem (CID 155201473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).