3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid

C28H27N5O5 — CID 118878573

IUPAC3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)N(C)C3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C28H27N5O5/c1-4-15-13-21(26(34)31-17-7-5-16(6-8-17)25(29)30)20(14-23(15)38-3)19-11-12-22(32-24(19)28(36)37)27(35)33(2)18-9-10-18/h4-8,11-14,18H,1,9-10H2,2-3H3,(H3,29,30)(H,31,34)(H,36,37)
InChIKeyUCIQBFBKOQDFMT-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.87
Rot. Bonds9

About 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid

3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid (PubChem CID 118878573) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid
PubChem CID118878573
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)N(C)C3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C28H27N5O5/c1-4-15-13-21(26(34)31-17-7-5-16(6-8-17)25(29)30)20(14-23(15)38-3)19-11-12-22(32-24(19)28(36)37)27(35)33(2)18-9-10-18/h4-8,11-14,18H,1,9-10H2,2-3H3,(H3,29,30)(H,31,34)(H,36,37)
InChIKeyUCIQBFBKOQDFMT-UHFFFAOYSA-N
XLogP3.87
TPSA158.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic 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 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid (CID 118878573) is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)N(C)C3CC3)nc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is UCIQBFBKOQDFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-4-15-13-21(26(34)31-17-7-5-16(6-8-17)25(29)30)20(14-23(15)38-3)19-11-12-22(32-24(19)28(36)37)27(35)33(2)18-9-10-18/h4-8,11-14,18H,1,9-10H2,2-3H3,(H3,29,30)(H,31,34)(H,36,37).
What are the key properties of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid?
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 513.55 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118878573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).