2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C26H30N4O4S — CID 53260293

IUPAC2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CCC1
InChIInChI=1S/C26H30N4O4S/c1-2-26(13-5-14-26)21-11-9-20(10-12-21)18-30(35(33,34)23-7-4-15-27-16-23)19-22-6-3-8-24(29-22)28-17-25(31)32/h3-4,6-12,15-16H,2,5,13-14,17-19H2,1H3,(H,28,29)(H,31,32)
InChIKeyXZECEGGYSLNIAK-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.20
Rot. Bonds11

About 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260293) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260293
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CCC1
InChIInChI=1S/C26H30N4O4S/c1-2-26(13-5-14-26)21-11-9-20(10-12-21)18-30(35(33,34)23-7-4-15-27-16-23)19-22-6-3-8-24(29-22)28-17-25(31)32/h3-4,6-12,15-16H,2,5,13-14,17-19H2,1H3,(H,28,29)(H,31,32)
InChIKeyXZECEGGYSLNIAK-UHFFFAOYSA-N
XLogP4.20
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260293) is 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CCC1.
What is the InChIKey of 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is XZECEGGYSLNIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-2-26(13-5-14-26)21-11-9-20(10-12-21)18-30(35(33,34)23-7-4-15-27-16-23)19-22-6-3-8-24(29-22)28-17-25(31)32/h3-4,6-12,15-16H,2,5,13-14,17-19H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 494.62 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).