4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid

C25H32N4O4 — CID 11465154

IUPAC4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCCCCCCCCNC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H32N4O4/c26-22(27)18-8-10-19(11-9-18)23(30)28-16-6-4-2-1-3-5-7-17-29-24(31)20-12-14-21(15-13-20)25(32)33/h8-15H,1-7,16-17H2,(H3,26,27)(H,28,30)(H,29,31)(H,32,33)
InChIKeyIWKHCCXXZOQQSC-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.56
Rot. Bonds14

About 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid

4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid (PubChem CID 11465154) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
PubChem CID11465154
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCCCCCCCCNC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H32N4O4/c26-22(27)18-8-10-19(11-9-18)23(30)28-16-6-4-2-1-3-5-7-17-29-24(31)20-12-14-21(15-13-20)25(32)33/h8-15H,1-7,16-17H2,(H3,26,27)(H,28,30)(H,29,31)(H,32,33)
InChIKeyIWKHCCXXZOQQSC-UHFFFAOYSA-N
XLogP3.56
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.56
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-[6-[(4-carbamimidoylbenzoyl)amino]hexyl]-4-ethanimidoylbenzamide
CID 142215652
CID 131885807
CID 131885807
4-carbamimidoyl-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 20641922
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914
N-[2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]ethyl]-4-ethanimidoylbenzamide
CID 142215662
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048387
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87591344

Frequently Asked Questions

What is the IUPAC name of 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid?
The IUPAC name of 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid (CID 11465154) is 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCCCCCCCCNC(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid?
The InChIKey is IWKHCCXXZOQQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c26-22(27)18-8-10-19(11-9-18)23(30)28-16-6-4-2-1-3-5-7-17-29-24(31)20-12-14-21(15-13-20)25(32)33/h8-15H,1-7,16-17H2,(H3,26,27)(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid?
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid has a molecular weight of 452.56 g/mol, XLogP of 3.56, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid is sourced from PubChem (CID 11465154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).