2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

C25H30N4O4S — CID 70815496

IUPAC2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCC(CC)c1ccc(CC(N)(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C25H30N4O4S/c1-3-19(4-2)20-12-10-18(11-13-20)15-25(26,34(32,33)21-7-6-14-27-16-21)22-8-5-9-23(29-22)28-17-24(30)31/h5-14,16,19H,3-4,15,17,26H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyVZXTZBJDATWBGK-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.70
Rot. Bonds11

About 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 70815496) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
PubChem CID70815496
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCC(CC)c1ccc(CC(N)(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C25H30N4O4S/c1-3-19(4-2)20-12-10-18(11-13-20)15-25(26,34(32,33)21-7-6-14-27-16-21)22-8-5-9-23(29-22)28-17-24(30)31/h5-14,16,19H,3-4,15,17,26H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyVZXTZBJDATWBGK-UHFFFAOYSA-N
XLogP3.70
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.70
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-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (CID 70815496) is 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is CCC(CC)c1ccc(CC(N)(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is VZXTZBJDATWBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-3-19(4-2)20-12-10-18(11-13-20)15-25(26,34(32,33)21-7-6-14-27-16-21)22-8-5-9-23(29-22)28-17-24(30)31/h5-14,16,19H,3-4,15,17,26H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 482.61 g/mol, XLogP of 3.70, 11 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-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 70815496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).