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

C28H40N6O8S — CID 135349084

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

6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid (PubChem CID 135349084) has the molecular formula C28H40N6O8S and a molecular weight of 620.73 g/mol. Its IUPAC name is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid
• PubChem CID: 135349084
• Molecular Formula: C28H40N6O8S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.26
• IUPAC Name: 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid
• SMILES: CNC(=S)Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
• InChI: InChI=1S/C28H40N6O8S/c1-29-28(43)32-22-17-23(31-25(18-22)27(37)38)20-34-7-11-41-15-13-39-9-5-33(6-10-40-14-16-42-12-8-34)19-21-3-2-4-24(30-21)26(35)36/h2-4,17-18H,5-16,19-20H2,1H3,(H,35,36)(H,37,38)(H2,29,31,32,43)
• InChIKey: LKJODIAORMEQCS-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 167.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid (CID 135349084) is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid is CNC(=S)Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1.

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

The InChIKey is LKJODIAORMEQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O8S/c1-29-28(43)32-22-17-23(31-25(18-22)27(37)38)20-34-7-11-41-15-13-39-9-5-33(6-10-40-14-16-42-12-8-34)19-21-3-2-4-24(30-21)26(35)36/h2-4,17-18H,5-16,19-20H2,1H3,(H,35,36)(H,37,38)(H2,29,31,32,43).

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

6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid has a molecular weight of 620.73 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 135349084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).