2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C29H30N4O4S — CID 118689933

IUPAC2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C29H30N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h3-6,8-18H,2,7,19-21H2,1H3,(H,31,32)(H,34,35)
InChIKeyLASNHLBWVZTXBL-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.98
Rot. Bonds12

About 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 118689933) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID118689933
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C29H30N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h3-6,8-18H,2,7,19-21H2,1H3,(H,31,32)(H,34,35)
InChIKeyLASNHLBWVZTXBL-UHFFFAOYSA-N
XLogP4.98
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 118689933) is 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCCc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is LASNHLBWVZTXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h3-6,8-18H,2,7,19-21H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 530.65 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 118689933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).