4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid

C24H24N6O6 — CID 56640323

IUPAC4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid
SMILESO=C(NCc1cccc(CNC(=O)NNc2ccc(C(=O)O)cc2)c1)NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24N6O6/c31-21(32)17-4-8-19(9-5-17)27-29-23(35)25-13-15-2-1-3-16(12-15)14-26-24(36)30-28-20-10-6-18(7-11-20)22(33)34/h1-12,27-28H,13-14H2,(H,31,32)(H,33,34)(H2,25,29,35)(H2,26,30,36)
InChIKeyFFIVWRBRIXMXCO-UHFFFAOYSA-N
MW492.49 g/mol
LogP2.74
Rot. Bonds10

About 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid

4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid (PubChem CID 56640323) has the molecular formula C24H24N6O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid
PubChem CID56640323
Molecular FormulaC24H24N6O6
Molecular Weight492.49 g/mol
Exact Mass492.18
IUPAC Name4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid
SMILESO=C(NCc1cccc(CNC(=O)NNc2ccc(C(=O)O)cc2)c1)NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24N6O6/c31-21(32)17-4-8-19(9-5-17)27-29-23(35)25-13-15-2-1-3-16(12-15)14-26-24(36)30-28-20-10-6-18(7-11-20)22(33)34/h1-12,27-28H,13-14H2,(H,31,32)(H,33,34)(H2,25,29,35)(H2,26,30,36)
InChIKeyFFIVWRBRIXMXCO-UHFFFAOYSA-N
XLogP2.74
TPSA180.92 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 52.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid
CID 8655317
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
4-[2-[(3,4-dimethylphenyl)carbamoyl]hydrazinyl]benzoic acid
CID 51062889
N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide
CID 71893363
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid (CID 56640323) is 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid is O=C(NCc1cccc(CNC(=O)NNc2ccc(C(=O)O)cc2)c1)NNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid?
The InChIKey is FFIVWRBRIXMXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O6/c31-21(32)17-4-8-19(9-5-17)27-29-23(35)25-13-15-2-1-3-16(12-15)14-26-24(36)30-28-20-10-6-18(7-11-20)22(33)34/h1-12,27-28H,13-14H2,(H,31,32)(H,33,34)(H2,25,29,35)(H2,26,30,36).
What are the key properties of 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid?
4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid has a molecular weight of 492.49 g/mol, XLogP of 2.74, 10 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid is sourced from PubChem (CID 56640323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).