6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid

C50H64N6O10S — CID 155305872

About 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid

6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 155305872) has the molecular formula C50H64N6O10S and a molecular weight of 941.16 g/mol. Its IUPAC name is 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 155305872
• Molecular Formula: C50H64N6O10S
• Molecular Weight: 941.16 g/mol
• Exact Mass: 940.44
• IUPAC Name: 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
• SMILES: C/C1=C/c2ccccc2N(C(=O)CCC(=O)NCCCCCSC[C@H](COCCN(CCO)Cc2cccc(C(=O)O)n2)OCCN(CCO)Cc2cccc(C(=O)O)n2)Cc2ccccc21
• InChI: InChI=1S/C50H64N6O10S/c1-37-31-38-11-4-6-18-46(38)56(32-39-12-3-5-15-43(37)39)48(60)20-19-47(59)51-21-7-2-8-30-67-36-42(66-29-25-55(23-27-58)34-41-14-10-17-45(53-41)50(63)64)35-65-28-24-54(22-26-57)33-40-13-9-16-44(52-40)49(61)62/h3-6,9-18,31,42,57-58H,2,7-8,19-30,32-36H2,1H3,(H,51,59)(H,61,62)(H,63,64)/b37-31-/t42-/m0/s1
• InChIKey: WKAVGHHJUMWWHH-RTSBLTQWSA-N
• XLogP: 5.47
• TPSA: 215.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.16
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid (CID 155305872) is 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid is C/C1=C/c2ccccc2N(C(=O)CCC(=O)NCCCCCSC[C@H](COCCN(CCO)Cc2cccc(C(=O)O)n2)OCCN(CCO)Cc2cccc(C(=O)O)n2)Cc2ccccc21.

What is the InChIKey of 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is WKAVGHHJUMWWHH-RTSBLTQWSA-N. The full InChI is InChI=1S/C50H64N6O10S/c1-37-31-38-11-4-6-18-46(38)56(32-39-12-3-5-15-43(37)39)48(60)20-19-47(59)51-21-7-2-8-30-67-36-42(66-29-25-55(23-27-58)34-41-14-10-17-45(53-41)50(63)64)35-65-28-24-54(22-26-57)33-40-13-9-16-44(52-40)49(61)62/h3-6,9-18,31,42,57-58H,2,7-8,19-30,32-36H2,1H3,(H,51,59)(H,61,62)(H,63,64)/b37-31-/t42-/m0/s1.

What are the key properties of 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?

6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 941.16 g/mol, XLogP of 5.47, 30 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155305872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).