2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C25H31ClN4O4S — CID 70815588

IUPAC2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCCC(C)(C)c1ccc(CC(N)(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1.Cl
InChIInChI=1S/C25H30N4O4S.ClH/c1-4-24(2,3)19-13-11-18(12-14-19)16-25(26,34(32,33)22-10-5-6-15-27-22)20-8-7-9-21(29-20)28-17-23(30)31;/h5-15H,4,16-17,26H2,1-3H3,(H,28,29)(H,30,31);1H
InChIKeyMYPFGPAVCILYHZ-UHFFFAOYSA-N
MW519.07 g/mol
LogP3.91
Rot. Bonds10

About 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 70815588) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID70815588
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC Name2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCCC(C)(C)c1ccc(CC(N)(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1.Cl
InChIInChI=1S/C25H30N4O4S.ClH/c1-4-24(2,3)19-13-11-18(12-14-19)16-25(26,34(32,33)22-10-5-6-15-27-22)20-8-7-9-21(29-20)28-17-23(30)31;/h5-15H,4,16-17,26H2,1-3H3,(H,28,29)(H,30,31);1H
InChIKeyMYPFGPAVCILYHZ-UHFFFAOYSA-N
XLogP3.91
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 70815588) is 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride is CCC(C)(C)c1ccc(CC(N)(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1.Cl.
What is the InChIKey of 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is MYPFGPAVCILYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S.ClH/c1-4-24(2,3)19-13-11-18(12-14-19)16-25(26,34(32,33)22-10-5-6-15-27-22)20-8-7-9-21(29-20)28-17-23(30)31;/h5-15H,4,16-17,26H2,1-3H3,(H,28,29)(H,30,31);1H.
What are the key properties of 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 519.07 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 70815588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).