2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid

C32H36N6O6 — CID 22625998

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NC(CC(C)C)C(=O)N3CCOCC3)cc2C(=O)O)cc1
InChIInChI=1S/C32H36N6O6/c1-18(2)16-26(31(41)38-12-14-44-15-13-38)37-29(39)21-7-11-23(25(17-21)32(42)43)24-10-4-19(3)35-27(24)30(40)36-22-8-5-20(6-9-22)28(33)34/h4-11,17-18,26H,12-16H2,1-3H3,(H3,33,34)(H,36,40)(H,37,39)(H,42,43)
InChIKeyDITJVYUOSPMUMK-UHFFFAOYSA-N
MW600.68 g/mol
LogP3.29
Rot. Bonds10

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid (PubChem CID 22625998) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid
PubChem CID22625998
Molecular FormulaC32H36N6O6
Molecular Weight600.68 g/mol
Exact Mass600.27
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NC(CC(C)C)C(=O)N3CCOCC3)cc2C(=O)O)cc1
InChIInChI=1S/C32H36N6O6/c1-18(2)16-26(31(41)38-12-14-44-15-13-38)37-29(39)21-7-11-23(25(17-21)32(42)43)24-10-4-19(3)35-27(24)30(40)36-22-8-5-20(6-9-22)28(33)34/h4-11,17-18,26H,12-16H2,1-3H3,(H3,33,34)(H,36,40)(H,37,39)(H,42,43)
InChIKeyDITJVYUOSPMUMK-UHFFFAOYSA-N
XLogP3.29
TPSA187.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid (CID 22625998) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NC(CC(C)C)C(=O)N3CCOCC3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid?
The InChIKey is DITJVYUOSPMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O6/c1-18(2)16-26(31(41)38-12-14-44-15-13-38)37-29(39)21-7-11-23(25(17-21)32(42)43)24-10-4-19(3)35-27(24)30(40)36-22-8-5-20(6-9-22)28(33)34/h4-11,17-18,26H,12-16H2,1-3H3,(H3,33,34)(H,36,40)(H,37,39)(H,42,43).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid has a molecular weight of 600.68 g/mol, XLogP of 3.29, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 22625998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).