2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C29H26N4O4S — CID 118689908

About 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 118689908) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
• PubChem CID: 118689908
• Molecular Formula: C29H26N4O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
• SMILES: CC#Cc1ccccc1-c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1
• InChI: InChI=1S/C29H26N4O4S/c1-2-8-23-9-3-4-11-26(23)24-16-14-22(15-17-24)20-33(38(36,37)28-13-5-6-18-30-28)21-25-10-7-12-27(32-25)31-19-29(34)35/h3-7,9-18H,19-21H2,1H3,(H,31,32)(H,34,35)
• InChIKey: SWCJUHLESLXYCA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

The IUPAC name of 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 118689908) is 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CC#Cc1ccccc1-c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1.

What is the InChIKey of 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

The InChIKey is SWCJUHLESLXYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-2-8-23-9-3-4-11-26(23)24-16-14-22(15-17-24)20-33(38(36,37)28-13-5-6-18-30-28)21-25-10-7-12-27(32-25)31-19-29(34)35/h3-7,9-18H,19-21H2,1H3,(H,31,32)(H,34,35).

What are the key properties of 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 526.62 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[4-(2-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 118689908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).