[3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate

C23H33N3O4 — CID 166479079

IUPAC[3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate
SMILESC=Cc1ccc(OC(=O)C(CCCCN)NC(=O)CNC(=O)CCCC)cc1C=C
InChIInChI=1S/C23H33N3O4/c1-4-7-11-21(27)25-16-22(28)26-20(10-8-9-14-24)23(29)30-19-13-12-17(5-2)18(6-3)15-19/h5-6,12-13,15,20H,2-4,7-11,14,16,24H2,1H3,(H,25,27)(H,26,28)
InChIKeyWARSPCKSWOAPLS-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.80
Rot. Bonds14

About [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate

[3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate (PubChem CID 166479079) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate.

Molecular Properties

Compound Name[3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate
PubChem CID166479079
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name[3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate
SMILESC=Cc1ccc(OC(=O)C(CCCCN)NC(=O)CNC(=O)CCCC)cc1C=C
InChIInChI=1S/C23H33N3O4/c1-4-7-11-21(27)25-16-22(28)26-20(10-8-9-14-24)23(29)30-19-13-12-17(5-2)18(6-3)15-19/h5-6,12-13,15,20H,2-4,7-11,14,16,24H2,1H3,(H,25,27)(H,26,28)
InChIKeyWARSPCKSWOAPLS-UHFFFAOYSA-N
XLogP2.80
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate with MolForge

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Related Compounds

naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate
CID 45157636
ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate
CID 166678358
(2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide
CID 177028623
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 87756856
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate?
The IUPAC name of [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate (CID 166479079) is [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate.
What is the SMILES notation for [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate?
The canonical SMILES for [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate is C=Cc1ccc(OC(=O)C(CCCCN)NC(=O)CNC(=O)CCCC)cc1C=C.
What is the InChIKey of [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate?
The InChIKey is WARSPCKSWOAPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-4-7-11-21(27)25-16-22(28)26-20(10-8-9-14-24)23(29)30-19-13-12-17(5-2)18(6-3)15-19/h5-6,12-13,15,20H,2-4,7-11,14,16,24H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate?
[3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate has a molecular weight of 415.53 g/mol, XLogP of 2.80, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate is sourced from PubChem (CID 166479079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).