3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid

C17H25N5O4 — CID 19996407

IUPAC3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid
SMILESNC(N)=NCCCCCC(=O)Nc1cccc(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C17H25N5O4/c18-17(19)21-9-3-1-2-7-14(23)22-13-6-4-5-12(11-13)16(26)20-10-8-15(24)25/h4-6,11H,1-3,7-10H2,(H,20,26)(H,22,23)(H,24,25)(H4,18,19,21)
InChIKeyUCTYWIIRTCPNNY-UHFFFAOYSA-N
MW363.42 g/mol
LogP0.66
Rot. Bonds11

About 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid

3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid (PubChem CID 19996407) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid
PubChem CID19996407
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid
SMILESNC(N)=NCCCCCC(=O)Nc1cccc(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C17H25N5O4/c18-17(19)21-9-3-1-2-7-14(23)22-13-6-4-5-12(11-13)16(26)20-10-8-15(24)25/h4-6,11H,1-3,7-10H2,(H,20,26)(H,22,23)(H,24,25)(H4,18,19,21)
InChIKeyUCTYWIIRTCPNNY-UHFFFAOYSA-N
XLogP0.66
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-(heptanoylamino)benzamide
CID 54789148
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide
CID 10140542
3-[[3-[[2-(1H-benzimidazol-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 70347028
3-(hexanoylamino)-N-(2-methoxyethyl)benzamide
CID 17219031
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-(heptanoylamino)benzamide
CID 54789184
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
methyl 3-(4-benzamidobutanoylamino)benzoate
CID 39769177

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid (CID 19996407) is 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid is NC(N)=NCCCCCC(=O)Nc1cccc(C(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid?
The InChIKey is UCTYWIIRTCPNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c18-17(19)21-9-3-1-2-7-14(23)22-13-6-4-5-12(11-13)16(26)20-10-8-15(24)25/h4-6,11H,1-3,7-10H2,(H,20,26)(H,22,23)(H,24,25)(H4,18,19,21).
What are the key properties of 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid?
3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid has a molecular weight of 363.42 g/mol, XLogP of 0.66, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 19996407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).