2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid

C27H27N5O6 — CID 18685274

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C27H27N5O6/c1-13(2)21(27(37)38)32-24(33)16-7-11-18(20(12-16)26(35)36)19-10-4-14(3)30-22(19)25(34)31-17-8-5-15(6-9-17)23(28)29/h4-13,21H,1-3H3,(H3,28,29)(H,31,34)(H,32,33)(H,35,36)(H,37,38)/t21-/m0/s1
InChIKeyJTDKULBUWQGQOC-NRFANRHFSA-N
MW517.54 g/mol
LogP3.13
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid (PubChem CID 18685274) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid
PubChem CID18685274
Molecular FormulaC27H27N5O6
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C27H27N5O6/c1-13(2)21(27(37)38)32-24(33)16-7-11-18(20(12-16)26(35)36)19-10-4-14(3)30-22(19)25(34)31-17-8-5-15(6-9-17)23(28)29/h4-13,21H,1-3H3,(H3,28,29)(H,31,34)(H,32,33)(H,35,36)(H,37,38)/t21-/m0/s1
InChIKeyJTDKULBUWQGQOC-NRFANRHFSA-N
XLogP3.13
TPSA195.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-[[(1S)-1-carboxy-2-methylpropyl]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-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid (CID 18685274) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid?
The InChIKey is JTDKULBUWQGQOC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-13(2)21(27(37)38)32-24(33)16-7-11-18(20(12-16)26(35)36)19-10-4-14(3)30-22(19)25(34)31-17-8-5-15(6-9-17)23(28)29/h4-13,21H,1-3H3,(H3,28,29)(H,31,34)(H,32,33)(H,35,36)(H,37,38)/t21-/m0/s1.
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid has a molecular weight of 517.54 g/mol, XLogP of 3.13, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18685274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).