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

C29H31N5O5 — CID 118878576

IUPAC3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane
SMILESC.[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.CH4/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);1H4
InChIKeyXWBBOHAJFCVIQN-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.51
Rot. Bonds9

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

3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane (PubChem CID 118878576) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane.

Molecular Properties

Compound Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane
PubChem CID118878576
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane
SMILESC.[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.CH4/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);1H4
InChIKeyXWBBOHAJFCVIQN-UHFFFAOYSA-N
XLogP4.51
TPSA158.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.51
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'}

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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;methane?
The IUPAC name of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane (CID 118878576) is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane.
What is the SMILES notation for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane?
The canonical SMILES for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane is C.[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;methane?
The InChIKey is XWBBOHAJFCVIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5.CH4/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);1H4.
What are the key properties of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane?
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;methane has a molecular weight of 529.60 g/mol, XLogP of 4.51, 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;methane is sourced from PubChem (CID 118878576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).