2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C27H33ClN4O4S — CID 70941425

IUPAC2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCCCCC1(c2ccc(CC(NS(=O)(=O)c3cccnc3)c3cccc(NCC(=O)O)n3)cc2)CC1.Cl
InChIInChI=1S/C27H32N4O4S.ClH/c1-2-3-13-27(14-15-27)21-11-9-20(10-12-21)17-24(31-36(34,35)22-6-5-16-28-18-22)23-7-4-8-25(30-23)29-19-26(32)33;/h4-12,16,18,24,31H,2-3,13-15,17,19H2,1H3,(H,29,30)(H,32,33);1H
InChIKeyDFCJKHCXPNJTOG-UHFFFAOYSA-N
MW545.11 g/mol
LogP4.88
Rot. Bonds13

About 2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 70941425) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is 2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID70941425
Molecular FormulaC27H33ClN4O4S
Molecular Weight545.11 g/mol
Exact Mass544.19
IUPAC Name2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCCCCC1(c2ccc(CC(NS(=O)(=O)c3cccnc3)c3cccc(NCC(=O)O)n3)cc2)CC1.Cl
InChIInChI=1S/C27H32N4O4S.ClH/c1-2-3-13-27(14-15-27)21-11-9-20(10-12-21)17-24(31-36(34,35)22-6-5-16-28-18-22)23-7-4-8-25(30-23)29-19-26(32)33;/h4-12,16,18,24,31H,2-3,13-15,17,19H2,1H3,(H,29,30)(H,32,33);1H
InChIKeyDFCJKHCXPNJTOG-UHFFFAOYSA-N
XLogP4.88
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.11
LogP ≤ 54.88
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-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 70941425) is 2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride is CCCCC1(c2ccc(CC(NS(=O)(=O)c3cccnc3)c3cccc(NCC(=O)O)n3)cc2)CC1.Cl.
What is the InChIKey of 2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is DFCJKHCXPNJTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S.ClH/c1-2-3-13-27(14-15-27)21-11-9-20(10-12-21)17-24(31-36(34,35)22-6-5-16-28-18-22)23-7-4-8-25(30-23)29-19-26(32)33;/h4-12,16,18,24,31H,2-3,13-15,17,19H2,1H3,(H,29,30)(H,32,33);1H.
What are the key properties of 2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 545.11 g/mol, XLogP of 4.88, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 70941425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).