2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C34H37N5O7 — CID 134479572

IUPAC2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C34H37N5O7/c1-6-20-15-25(30(40)38-22-11-9-21(10-12-22)29(35)36)24(16-27(20)44-5)23-13-14-26(31(41)37-17-19-7-8-19)39-28(23)32(42)45-18-46-33(43)34(2,3)4/h6,9-16,19H,1,7-8,17-18H2,2-5H3,(H3,35,36)(H,37,41)(H,38,40)
InChIKeyHQOVLFVEQSKXCL-UHFFFAOYSA-N
MW627.70 g/mol
LogP4.78
Rot. Bonds12

About 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 134479572) has the molecular formula C34H37N5O7 and a molecular weight of 627.70 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID134479572
Molecular FormulaC34H37N5O7
Molecular Weight627.70 g/mol
Exact Mass627.27
IUPAC Name2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C34H37N5O7/c1-6-20-15-25(30(40)38-22-11-9-21(10-12-22)29(35)36)24(16-27(20)44-5)23-13-14-26(31(41)37-17-19-7-8-19)39-28(23)32(42)45-18-46-33(43)34(2,3)4/h6,9-16,19H,1,7-8,17-18H2,2-5H3,(H3,35,36)(H,37,41)(H,38,40)
InChIKeyHQOVLFVEQSKXCL-UHFFFAOYSA-N
XLogP4.78
TPSA182.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.70
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 134479572) is 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is HQOVLFVEQSKXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O7/c1-6-20-15-25(30(40)38-22-11-9-21(10-12-22)29(35)36)24(16-27(20)44-5)23-13-14-26(31(41)37-17-19-7-8-19)39-28(23)32(42)45-18-46-33(43)34(2,3)4/h6,9-16,19H,1,7-8,17-18H2,2-5H3,(H3,35,36)(H,37,41)(H,38,40).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 627.70 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 134479572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).