(2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide

C38H63N5O5 — CID 131967207

IUPAC(2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide
SMILESC=CC(=O)N(CC)CCCN(CC)C(=O)/C=C/C=C(\C)C(=O)N(C)CCCN(C)C(=O)/C(C)=C/C=C(\C)C(=O)N(C)CCCCCCC
InChIInChI=1S/C38H63N5O5/c1-11-15-16-17-18-26-39(8)37(47)32(6)24-25-33(7)38(48)41(10)28-20-27-40(9)36(46)31(5)22-19-23-35(45)43(14-4)30-21-29-42(13-3)34(44)12-2/h12,19,22-25H,2,11,13-18,20-21,26-30H2,1,3-10H3/b23-19+,31-22+,32-24+,33-25+
InChIKeyKYQWNYMRCPVSLH-WLMZZTLHSA-N
MW669.95 g/mol
LogP5.39
Rot. Bonds23

About (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide

(2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide (PubChem CID 131967207) has the molecular formula C38H63N5O5 and a molecular weight of 669.95 g/mol. Its IUPAC name is (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide.

Molecular Properties

Compound Name(2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide
PubChem CID131967207
Molecular FormulaC38H63N5O5
Molecular Weight669.95 g/mol
Exact Mass669.48
IUPAC Name(2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide
SMILESC=CC(=O)N(CC)CCCN(CC)C(=O)/C=C/C=C(\C)C(=O)N(C)CCCN(C)C(=O)/C(C)=C/C=C(\C)C(=O)N(C)CCCCCCC
InChIInChI=1S/C38H63N5O5/c1-11-15-16-17-18-26-39(8)37(47)32(6)24-25-33(7)38(48)41(10)28-20-27-40(9)36(46)31(5)22-19-23-35(45)43(14-4)30-21-29-42(13-3)34(44)12-2/h12,19,22-25H,2,11,13-18,20-21,26-30H2,1,3-10H3/b23-19+,31-22+,32-24+,33-25+
InChIKeyKYQWNYMRCPVSLH-WLMZZTLHSA-N
XLogP5.39
TPSA101.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.95
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide with MolForge

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Related Compounds

(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
N-decyl-N-ethylprop-2-enamide;hydrazine
CID 158315253
N,2-dimethyl-N-tetracosylprop-2-enamide
CID 87262023
N-[3-(diethylamino)propyl]-N-ethylprop-2-enamide
CID 102991803
N-hexyl-N-methylprop-2-enamide;2-methylnon-2-enamide
CID 158002582
(E)-N,N,N',N'-tetrahexylbut-2-enediamide
CID 91739801
[ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate
CID 118417520
6-[ethyl(prop-2-enoyl)amino]hexylphosphonic acid
CID 102525241
9-[ethyl(prop-2-enoyl)amino]nonyl dihydrogen phosphate
CID 142375192
N-decyl-N-(2-ethoxyethyl)prop-2-enamide
CID 150859933
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]prop-2-enamide
CID 59017028
N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649780

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide?
The IUPAC name of (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide (CID 131967207) is (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide.
What is the SMILES notation for (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide?
The canonical SMILES for (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide is C=CC(=O)N(CC)CCCN(CC)C(=O)/C=C/C=C(\C)C(=O)N(C)CCCN(C)C(=O)/C(C)=C/C=C(\C)C(=O)N(C)CCCCCCC.
What is the InChIKey of (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide?
The InChIKey is KYQWNYMRCPVSLH-WLMZZTLHSA-N. The full InChI is InChI=1S/C38H63N5O5/c1-11-15-16-17-18-26-39(8)37(47)32(6)24-25-33(7)38(48)41(10)28-20-27-40(9)36(46)31(5)22-19-23-35(45)43(14-4)30-21-29-42(13-3)34(44)12-2/h12,19,22-25H,2,11,13-18,20-21,26-30H2,1,3-10H3/b23-19+,31-22+,32-24+,33-25+.
What are the key properties of (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide?
(2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide has a molecular weight of 669.95 g/mol, XLogP of 5.39, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[3-[[(2E,4E)-6-[ethyl-[3-[ethyl(prop-2-enoyl)amino]propyl]amino]-2-methyl-6-oxohexa-2,4-dienoyl]-methylamino]propyl]-N'-heptyl-N,N',2,5-tetramethylhexa-2,4-dienediamide is sourced from PubChem (CID 131967207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).