4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid

C61H90N10O16S3 — CID 155305836

About 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid

4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 155305836) has the molecular formula C61H90N10O16S3 and a molecular weight of 1315.65 g/mol. Its IUPAC name is 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 155305836
• Molecular Formula: C61H90N10O16S3
• Molecular Weight: 1315.65 g/mol
• Exact Mass: 1314.57
• IUPAC Name: 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
• SMILES: NCCCCCSC[C@H](COCCN(CCO)Cc1cccc(C(=O)O)n1)OCCN(CCO)Cc1cc(-c2cc(CN(CCO)CCOC[C@@H](CSCCCCCN=C=S)OCCN(CCO)Cc3cccc(C(=O)O)n3)nc(C(=O)O)c2)cc(C(=O)O)n1
• InChI: InChI=1S/C61H90N10O16S3/c62-13-3-1-5-31-89-43-52(41-84-27-19-68(15-23-72)37-48-9-7-11-54(64-48)58(76)77)87-30-22-71(18-26-75)40-51-34-47(36-57(67-51)61(82)83)46-33-50(66-56(35-46)60(80)81)39-69(16-24-73)20-28-85-42-53(44-90-32-6-2-4-14-63-45-88)86-29-21-70(17-25-74)38-49-10-8-12-55(65-49)59(78)79/h7-12,33-36,52-53,72-75H,1-6,13-32,37-44,62H2,(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t52-,53-/m0/s1
• InChIKey: NJTSSFNUOSNKQG-BNLBYEDMSA-N
• XLogP: 3.98
• TPSA: 369.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 54
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.65
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid (CID 155305836) is 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid is NCCCCCSC[C@H](COCCN(CCO)Cc1cccc(C(=O)O)n1)OCCN(CCO)Cc1cc(-c2cc(CN(CCO)CCOC[C@@H](CSCCCCCN=C=S)OCCN(CCO)Cc3cccc(C(=O)O)n3)nc(C(=O)O)c2)cc(C(=O)O)n1.

What is the InChIKey of 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is NJTSSFNUOSNKQG-BNLBYEDMSA-N. The full InChI is InChI=1S/C61H90N10O16S3/c62-13-3-1-5-31-89-43-52(41-84-27-19-68(15-23-72)37-48-9-7-11-54(64-48)58(76)77)87-30-22-71(18-26-75)40-51-34-47(36-57(67-51)61(82)83)46-33-50(66-56(35-46)60(80)81)39-69(16-24-73)20-28-85-42-53(44-90-32-6-2-4-14-63-45-88)86-29-21-70(17-25-74)38-49-10-8-12-55(65-49)59(78)79/h7-12,33-36,52-53,72-75H,1-6,13-32,37-44,62H2,(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t52-,53-/m0/s1.

What are the key properties of 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?

4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 1315.65 g/mol, XLogP of 3.98, 54 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[(2S)-1-(5-aminopentylsulfanyl)-3-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]propan-2-yl]oxyethyl-(2-hydroxyethyl)amino]methyl]-6-carboxy-4-pyridinyl]-6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155305836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).