2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one

C32H38N6O3S — CID 69033907

About 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one

2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one (PubChem CID 69033907) has the molecular formula C32H38N6O3S and a molecular weight of 586.76 g/mol. Its IUPAC name is 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one.

Molecular Properties

• Compound Name: 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one
• PubChem CID: 69033907
• Molecular Formula: C32H38N6O3S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.27
• IUPAC Name: 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one
• SMILES: CC(NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)C(=O)O.O=c1c2ccsc12
• InChI: InChI=1S/C27H36N6O2.C5H2OS/c1-22(27(34)35)32-18-23-8-10-24(11-9-23)21-33(16-14-28-19-25-6-2-4-12-30-25)17-15-29-20-26-7-3-5-13-31-26;6-4-3-1-2-7-5(3)4/h2-13,22,28-29,32H,14-21H2,1H3,(H,34,35);1-2H
• InChIKey: KIYRCCPQPZVGPJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one?

The IUPAC name of 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one (CID 69033907) is 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one.

What is the SMILES notation for 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one?

The canonical SMILES for 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one is CC(NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)C(=O)O.O=c1c2ccsc12.

What is the InChIKey of 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one?

The InChIKey is KIYRCCPQPZVGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2.C5H2OS/c1-22(27(34)35)32-18-23-8-10-24(11-9-23)21-33(16-14-28-19-25-6-2-4-12-30-25)17-15-29-20-26-7-3-5-13-31-26;6-4-3-1-2-7-5(3)4/h2-13,22,28-29,32H,14-21H2,1H3,(H,34,35);1-2H.

What are the key properties of 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one?

2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one has a molecular weight of 586.76 g/mol, XLogP of 3.56, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one is sourced from PubChem (CID 69033907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).