6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid

C53H64N6O11S — CID 164765933

About 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid

6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 164765933) has the molecular formula C53H64N6O11S and a molecular weight of 993.19 g/mol. Its IUPAC name is 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 164765933
• Molecular Formula: C53H64N6O11S
• Molecular Weight: 993.19 g/mol
• Exact Mass: 992.44
• IUPAC Name: 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCSCC1CC2OCCN(Cc3cccc(C(=O)O)n3)CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOC2C1
• InChI: InChI=1S/C53H64N6O11S/c60-50(17-18-51(61)59-35-42-9-2-1-7-40(42)15-16-41-8-3-4-14-47(41)59)54-19-24-66-31-32-71-38-39-33-48-49(34-39)70-28-23-58(37-44-11-6-13-46(56-44)53(64)65)21-26-68-30-29-67-25-20-57(22-27-69-48)36-43-10-5-12-45(55-43)52(62)63/h1-14,39,48-49H,17-38H2,(H,54,60)(H,62,63)(H,64,65)
• InChIKey: MEAUPLOCGOSQLE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 202.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.19
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid (CID 164765933) is 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid is O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCSCC1CC2OCCN(Cc3cccc(C(=O)O)n3)CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOC2C1.

What is the InChIKey of 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is MEAUPLOCGOSQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64N6O11S/c60-50(17-18-51(61)59-35-42-9-2-1-7-40(42)15-16-41-8-3-4-14-47(41)59)54-19-24-66-31-32-71-38-39-33-48-49(34-39)70-28-23-58(37-44-11-6-13-46(56-44)53(64)65)21-26-68-30-29-67-25-20-57(22-27-69-48)36-43-10-5-12-45(55-43)52(62)63/h1-14,39,48-49H,17-38H2,(H,54,60)(H,62,63)(H,64,65).

What are the key properties of 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid?

6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 993.19 g/mol, XLogP of 5.00, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164765933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).