4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid

C35H37N3O7 — CID 23501694

About 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid

4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid (PubChem CID 23501694) has the molecular formula C35H37N3O7 and a molecular weight of 611.70 g/mol. Its IUPAC name is 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 23501694
• Molecular Formula: C35H37N3O7
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.26
• IUPAC Name: 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid
• SMILES: NN(C(=O)CCC(=O)O)C(Cc1ccccc1OCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
• InChI: InChI=1S/C35H37N3O7/c36-38(33(39)18-19-34(40)41)30(35(42)43)23-27-16-8-9-17-31(27)44-20-10-3-11-21-45-32-24-28(25-12-4-1-5-13-25)22-29(37-32)26-14-6-2-7-15-26/h1-2,4-9,12-17,22,24,30H,3,10-11,18-21,23,36H2,(H,40,41)(H,42,43)
• InChIKey: ILWOZCWHWRDNPS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 152.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid (CID 23501694) is 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid is NN(C(=O)CCC(=O)O)C(Cc1ccccc1OCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O.

What is the InChIKey of 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid?

The InChIKey is ILWOZCWHWRDNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O7/c36-38(33(39)18-19-34(40)41)30(35(42)43)23-27-16-8-9-17-31(27)44-20-10-3-11-21-45-32-24-28(25-12-4-1-5-13-25)22-29(37-32)26-14-6-2-7-15-26/h1-2,4-9,12-17,22,24,30H,3,10-11,18-21,23,36H2,(H,40,41)(H,42,43).

What are the key properties of 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid?

4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 611.70 g/mol, XLogP of 5.61, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[amino-[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23501694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).