6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C29H42N4O9 — CID 155283774

About 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 155283774) has the molecular formula C29H42N4O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 155283774
• Molecular Formula: C29H42N4O9
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.30
• IUPAC Name: 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: CCOC[C@@H]1COCCN(Cc2cccc(C(=O)O)n2)CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCO1
• InChI: InChI=1S/C29H42N4O9/c1-2-38-21-25-22-41-15-11-32(19-23-5-3-7-26(30-23)28(34)35)9-13-39-17-18-40-14-10-33(12-16-42-25)20-24-6-4-8-27(31-24)29(36)37/h3-8,25H,2,9-22H2,1H3,(H,34,35)(H,36,37)/t25-/m1/s1
• InChIKey: GXJCAGZHNLTGRZ-RUZDIDTESA-N
• XLogP: 1.66
• TPSA: 153.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 155283774) is 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is CCOC[C@@H]1COCCN(Cc2cccc(C(=O)O)n2)CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCO1.

What is the InChIKey of 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is GXJCAGZHNLTGRZ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H42N4O9/c1-2-38-21-25-22-41-15-11-32(19-23-5-3-7-26(30-23)28(34)35)9-13-39-17-18-40-14-10-33(12-16-42-25)20-24-6-4-8-27(31-24)29(36)37/h3-8,25H,2,9-22H2,1H3,(H,34,35)(H,36,37)/t25-/m1/s1.

What are the key properties of 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 590.67 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155283774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).