6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C52H64N6O9S — CID 165031030

About 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 165031030) has the molecular formula C52H64N6O9S and a molecular weight of 949.18 g/mol. Its IUPAC name is 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 165031030
• Molecular Formula: C52H64N6O9S
• Molecular Weight: 949.18 g/mol
• Exact Mass: 948.45
• IUPAC Name: 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: C=C(O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOC[C@@H](CSCCCCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)OCC2)n1
• InChI: InChI=1S/C52H64N6O9S/c1-40(59)47-16-9-14-44(54-47)36-57-25-29-65-33-32-64-28-24-56(37-45-15-10-17-48(55-45)52(62)63)26-30-66-38-46(67-31-27-57)39-68-34-8-2-7-23-53-50(60)21-22-51(61)58-35-43-13-4-3-11-41(43)19-20-42-12-5-6-18-49(42)58/h3-6,9-18,46,59H,1-2,7-8,21-39H2,(H,53,60)(H,62,63)/t46-/m0/s1
• InChIKey: QBOKLGVQPUKAGQ-DXQCBLCSSA-N
• XLogP: 6.20
• TPSA: 176.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.18
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 165031030) is 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is C=C(O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOC[C@@H](CSCCCCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)OCC2)n1.

What is the InChIKey of 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is QBOKLGVQPUKAGQ-DXQCBLCSSA-N. The full InChI is InChI=1S/C52H64N6O9S/c1-40(59)47-16-9-14-44(54-47)36-57-25-29-65-33-32-64-28-24-56(37-45-15-10-17-48(55-45)52(62)63)26-30-66-38-46(67-31-27-57)39-68-34-8-2-7-23-53-50(60)21-22-51(61)58-35-43-13-4-3-11-41(43)19-20-42-12-5-6-18-49(42)58/h3-6,9-18,46,59H,1-2,7-8,21-39H2,(H,53,60)(H,62,63)/t46-/m0/s1.

What are the key properties of 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 949.18 g/mol, XLogP of 6.20, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-2-[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentylsulfanylmethyl]-16-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 165031030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).