6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid

C37H39N3O9 — CID 161399349

IUPAC6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid
SMILES[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C37H39N3O9/c1-6-24-16-28(27(17-32(24)47-5)26-13-14-30(40-34(26)36(44)45)35(43)39-19-23-7-8-23)31(41)15-22-9-11-25(12-10-22)29(38)18-33(42)48-21(4)49-37(46)20(2)3/h6,9-14,16-17,20-21,23,38H,1,7-8,15,18-19H2,2-5H3,(H,39,43)(H,44,45)/b38-29+
InChIKeyVUAKAKJGUMPQHA-DMFHDPHMSA-N
MW669.73 g/mol
LogP5.51
Rot. Bonds16

About 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid

6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 161399349) has the molecular formula C37H39N3O9 and a molecular weight of 669.73 g/mol. Its IUPAC name is 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid
PubChem CID161399349
Molecular FormulaC37H39N3O9
Molecular Weight669.73 g/mol
Exact Mass669.27
IUPAC Name6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid
SMILES[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C37H39N3O9/c1-6-24-16-28(27(17-32(24)47-5)26-13-14-30(40-34(26)36(44)45)35(43)39-19-23-7-8-23)31(41)15-22-9-11-25(12-10-22)29(38)18-33(42)48-21(4)49-37(46)20(2)3/h6,9-14,16-17,20-21,23,38H,1,7-8,15,18-19H2,2-5H3,(H,39,43)(H,44,45)/b38-29+
InChIKeyVUAKAKJGUMPQHA-DMFHDPHMSA-N
XLogP5.51
TPSA182.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid (CID 161399349) is 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid is [H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1.
What is the InChIKey of 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is VUAKAKJGUMPQHA-DMFHDPHMSA-N. The full InChI is InChI=1S/C37H39N3O9/c1-6-24-16-28(27(17-32(24)47-5)26-13-14-30(40-34(26)36(44)45)35(43)39-19-23-7-8-23)31(41)15-22-9-11-25(12-10-22)29(38)18-33(42)48-21(4)49-37(46)20(2)3/h6,9-14,16-17,20-21,23,38H,1,7-8,15,18-19H2,2-5H3,(H,39,43)(H,44,45)/b38-29+.
What are the key properties of 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid?
6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 669.73 g/mol, XLogP of 5.51, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 161399349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).