2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

C29H33N5O5 — CID 18685279

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@H](COC)C(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H33N5O5/c1-16-6-12-21(24(32-16)27(36)33-19-10-7-17(8-11-19)25(30)31)20-13-9-18(14-22(20)28(37)38)26(35)34-23(15-39-5)29(2,3)4/h6-14,23H,15H2,1-5H3,(H3,30,31)(H,33,36)(H,34,35)(H,37,38)/t23-/m1/s1
InChIKeyXXNDCUIBCXNXHE-HSZRJFAPSA-N
MW531.61 g/mol
LogP4.08
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (PubChem CID 18685279) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
PubChem CID18685279
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@H](COC)C(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H33N5O5/c1-16-6-12-21(24(32-16)27(36)33-19-10-7-17(8-11-19)25(30)31)20-13-9-18(14-22(20)28(37)38)26(35)34-23(15-39-5)29(2,3)4/h6-14,23H,15H2,1-5H3,(H3,30,31)(H,33,36)(H,34,35)(H,37,38)/t23-/m1/s1
InChIKeyXXNDCUIBCXNXHE-HSZRJFAPSA-N
XLogP4.08
TPSA167.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.08
H-Bond Donors ≤ 55
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-[[(2S)-1-methoxy-3,3-dimethylbutan-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-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (CID 18685279) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@H](COC)C(C)(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is XXNDCUIBCXNXHE-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-16-6-12-21(24(32-16)27(36)33-19-10-7-17(8-11-19)25(30)31)20-13-9-18(14-22(20)28(37)38)26(35)34-23(15-39-5)29(2,3)4/h6-14,23H,15H2,1-5H3,(H3,30,31)(H,33,36)(H,34,35)(H,37,38)/t23-/m1/s1.
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 531.61 g/mol, XLogP of 4.08, 9 rotatable bonds, 5 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-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 18685279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).