6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid

C21H23N3O5 — CID 176697392

IUPAC6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid
SMILESC=C=CC(=O)Nc1cc(NC(=O)C=C=C)cc(C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C21H23N3O5/c1-3-8-18(25)23-16-12-15(13-17(14-16)24-19(26)9-4-2)21(29)22-11-7-5-6-10-20(27)28/h8-9,12-14H,1-2,5-7,10-11H2,(H,22,29)(H,23,25)(H,24,26)(H,27,28)
InChIKeyFEZLPWOSNOMPGU-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.62
Rot. Bonds11

About 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid

6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid (PubChem CID 176697392) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid
PubChem CID176697392
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid
SMILESC=C=CC(=O)Nc1cc(NC(=O)C=C=C)cc(C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C21H23N3O5/c1-3-8-18(25)23-16-12-15(13-17(14-16)24-19(26)9-4-2)21(29)22-11-7-5-6-10-20(27)28/h8-9,12-14H,1-2,5-7,10-11H2,(H,22,29)(H,23,25)(H,24,26)(H,27,28)
InChIKeyFEZLPWOSNOMPGU-UHFFFAOYSA-N
XLogP2.62
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid
CID 101380144
3,5-diacetamido-N-pentylbenzamide
CID 18108250
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid
CID 5245379
4-[(3,5-difluorobenzoyl)amino]butanoic acid
CID 16769702
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid (CID 176697392) is 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid is C=C=CC(=O)Nc1cc(NC(=O)C=C=C)cc(C(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid?
The InChIKey is FEZLPWOSNOMPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-8-18(25)23-16-12-15(13-17(14-16)24-19(26)9-4-2)21(29)22-11-7-5-6-10-20(27)28/h8-9,12-14H,1-2,5-7,10-11H2,(H,22,29)(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid?
6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.62, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 176697392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).