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

C25H28N4O4S — CID 53260154

IUPAC2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1
InChIInChI=1S/C25H28N4O4S/c1-2-25(12-13-25)20-10-8-19(9-11-20)17-29(34(32,33)22-6-4-14-26-15-22)18-21-5-3-7-23(28-21)27-16-24(30)31/h3-11,14-15H,2,12-13,16-18H2,1H3,(H,27,28)(H,30,31)
InChIKeyLPYSLMGRPBDRBK-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.81
Rot. Bonds11

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

2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260154) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260154
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1
InChIInChI=1S/C25H28N4O4S/c1-2-25(12-13-25)20-10-8-19(9-11-20)17-29(34(32,33)22-6-4-14-26-15-22)18-21-5-3-7-23(28-21)27-16-24(30)31/h3-11,14-15H,2,12-13,16-18H2,1H3,(H,27,28)(H,30,31)
InChIKeyLPYSLMGRPBDRBK-UHFFFAOYSA-N
XLogP3.81
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.81
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-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260154) is 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(1-ethylcyclopropyl)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)CC1.
What is the InChIKey of 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is LPYSLMGRPBDRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-2-25(12-13-25)20-10-8-19(9-11-20)17-29(34(32,33)22-6-4-14-26-15-22)18-21-5-3-7-23(28-21)27-16-24(30)31/h3-11,14-15H,2,12-13,16-18H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 480.59 g/mol, XLogP of 3.81, 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-ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).