6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C51H63N5O8S — CID 162271819

About 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 162271819) has the molecular formula C51H63N5O8S and a molecular weight of 906.16 g/mol. Its IUPAC name is 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 162271819
• Molecular Formula: C51H63N5O8S
• Molecular Weight: 906.16 g/mol
• Exact Mass: 905.44
• IUPAC Name: 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(CCCCCCSC[C@@H]1COCCN(Cc2cccc(C(=O)O)n2)CCOCCOCCN(Cc2ccccn2)CCO1)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C51H63N5O8S/c57-46(22-23-50(58)56-36-43-14-5-4-12-41(43)20-21-42-13-6-7-19-49(42)56)17-3-1-2-10-35-65-40-47-39-63-31-27-54(38-45-16-11-18-48(53-45)51(59)60)25-29-61-33-34-62-30-26-55(28-32-64-47)37-44-15-8-9-24-52-44/h4-9,11-16,18-19,24,47H,1-3,10,17,22-23,25-40H2,(H,59,60)/t47-/m0/s1
• InChIKey: BGHYVNPLFHZDPJ-MFERNQICSA-N
• XLogP: 6.91
• TPSA: 143.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.16
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 162271819) is 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is O=C(CCCCCCSC[C@@H]1COCCN(Cc2cccc(C(=O)O)n2)CCOCCOCCN(Cc2ccccn2)CCO1)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is BGHYVNPLFHZDPJ-MFERNQICSA-N. The full InChI is InChI=1S/C51H63N5O8S/c57-46(22-23-50(58)56-36-43-14-5-4-12-41(43)20-21-42-13-6-7-19-49(42)56)17-3-1-2-10-35-65-40-47-39-63-31-27-54(38-45-16-11-18-48(53-45)51(59)60)25-29-61-33-34-62-30-26-55(28-32-64-47)37-44-15-8-9-24-52-44/h4-9,11-16,18-19,24,47H,1-3,10,17,22-23,25-40H2,(H,59,60)/t47-/m0/s1.

What are the key properties of 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 906.16 g/mol, XLogP of 6.91, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-2-[[10-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7,10-dioxodecyl]sulfanylmethyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 162271819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).