2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

C25H30N4O4S — CID 70815684

IUPAC2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)Cc1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(NCC(=O)O)n2)cc1
InChIInChI=1S/C25H30N4O4S/c1-25(2,3)16-19-12-10-18(11-13-19)15-21(29-34(32,33)23-9-4-5-14-26-23)20-7-6-8-22(28-20)27-17-24(30)31/h4-14,21,29H,15-17H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyXIRQROFLPKZVRD-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.82
Rot. Bonds10

About 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 70815684) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID70815684
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)Cc1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(NCC(=O)O)n2)cc1
InChIInChI=1S/C25H30N4O4S/c1-25(2,3)16-19-12-10-18(11-13-19)15-21(29-34(32,33)23-9-4-5-14-26-23)20-7-6-8-22(28-20)27-17-24(30)31/h4-14,21,29H,15-17H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyXIRQROFLPKZVRD-UHFFFAOYSA-N
XLogP3.82
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (CID 70815684) is 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)Cc1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(NCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is XIRQROFLPKZVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-25(2,3)16-19-12-10-18(11-13-19)15-21(29-34(32,33)23-9-4-5-14-26-23)20-7-6-8-22(28-20)27-17-24(30)31/h4-14,21,29H,15-17H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 482.61 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 70815684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).