methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C29H42N4O9 — CID 155283748

About methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 155283748) has the molecular formula C29H42N4O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 155283748
• Molecular Formula: C29H42N4O9
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.30
• IUPAC Name: methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CO)COCC2)n1
• InChI: InChI=1S/C29H42N4O9/c1-37-28(35)26-7-3-5-23(30-26)19-32-9-13-39-17-18-40-14-10-33(12-16-42-25(21-34)22-41-15-11-32)20-24-6-4-8-27(31-24)29(36)38-2/h3-8,25,34H,9-22H2,1-2H3/t25-/m1/s1
• InChIKey: MZAUHXYJQXIVOH-RUZDIDTESA-N
• XLogP: 0.79
• TPSA: 142.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 155283748) is methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CO)COCC2)n1.

What is the InChIKey of methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

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

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

methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 590.67 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155283748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).