4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid

C48H48N6O11S — CID 91268846

About 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid

4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 91268846) has the molecular formula C48H48N6O11S and a molecular weight of 917.01 g/mol. Its IUPAC name is 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid
• PubChem CID: 91268846
• Molecular Formula: C48H48N6O11S
• Molecular Weight: 917.01 g/mol
• Exact Mass: 916.31
• IUPAC Name: 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid
• SMILES: O=C(O)CC(NC(=O)c1cccc(/N=N/Cc2ccccc2S(O)(O)O)n1)C(=O)NC(Cc1ccccc1OCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
• InChI: InChI=1S/C48H48N6O11S/c55-45(56)30-39(52-46(57)37-21-14-24-43(50-37)54-49-31-35-20-9-11-23-42(35)66(61,62)63)47(58)53-40(48(59)60)27-34-19-8-10-22-41(34)64-25-12-3-13-26-65-44-29-36(32-15-4-1-5-16-32)28-38(51-44)33-17-6-2-7-18-33/h1-2,4-11,14-24,28-29,39-40,61-63H,3,12-13,25-27,30-31H2,(H,52,57)(H,53,58)(H,55,56)(H,59,60)/b54-49+
• InChIKey: SJHLTMICRUSRRP-QTYUSUQWSA-N
• XLogP: 8.69
• TPSA: 262.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	917.01
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid?

The IUPAC name of 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid (CID 91268846) is 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid.

What is the SMILES notation for 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid?

The canonical SMILES for 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid is O=C(O)CC(NC(=O)c1cccc(/N=N/Cc2ccccc2S(O)(O)O)n1)C(=O)NC(Cc1ccccc1OCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O.

What is the InChIKey of 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid?

The InChIKey is SJHLTMICRUSRRP-QTYUSUQWSA-N. The full InChI is InChI=1S/C48H48N6O11S/c55-45(56)30-39(52-46(57)37-21-14-24-43(50-37)54-49-31-35-20-9-11-23-42(35)66(61,62)63)47(58)53-40(48(59)60)27-34-19-8-10-22-41(34)64-25-12-3-13-26-65-44-29-36(32-15-4-1-5-16-32)28-38(51-44)33-17-6-2-7-18-33/h1-2,4-11,14-24,28-29,39-40,61-63H,3,12-13,25-27,30-31H2,(H,52,57)(H,53,58)(H,55,56)(H,59,60)/b54-49+.

What are the key properties of 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid?

4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 917.01 g/mol, XLogP of 8.69, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 91268846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).