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

C26H30N4O4S — CID 53260155

IUPAC2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)C1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1
InChIInChI=1S/C26H30N4O4S/c1-19(2)26(12-13-26)21-10-8-20(9-11-21)17-30(35(33,34)23-6-4-14-27-15-23)18-22-5-3-7-24(29-22)28-16-25(31)32/h3-11,14-15,19H,12-13,16-18H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyBHIUZQMWXHROMU-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.05
Rot. Bonds11

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

2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260155) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260155
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)C1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1
InChIInChI=1S/C26H30N4O4S/c1-19(2)26(12-13-26)21-10-8-20(9-11-21)17-30(35(33,34)23-6-4-14-27-15-23)18-22-5-3-7-24(29-22)28-16-25(31)32/h3-11,14-15,19H,12-13,16-18H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyBHIUZQMWXHROMU-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260155) is 2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CC(C)C1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1.
What is the InChIKey of 2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is BHIUZQMWXHROMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-19(2)26(12-13-26)21-10-8-20(9-11-21)17-30(35(33,34)23-6-4-14-27-15-23)18-22-5-3-7-24(29-22)28-16-25(31)32/h3-11,14-15,19H,12-13,16-18H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 494.62 g/mol, XLogP of 4.05, 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-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).