2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C32H32N4O7S — CID 68649862

IUPAC2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C32H32N4O7S/c1-31(2,3)43-30(40)36(21-28(37)38)29(39)26-12-7-13-27(35-26)32(33,44(41,42)25-11-8-18-34-20-25)19-22-14-16-24(17-15-22)23-9-5-4-6-10-23/h4-18,20H,19,21,33H2,1-3H3,(H,37,38)
InChIKeyXZSCZUYHWICJQN-UHFFFAOYSA-N
MW616.70 g/mol
LogP4.43
Rot. Bonds9

About 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68649862) has the molecular formula C32H32N4O7S and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68649862
Molecular FormulaC32H32N4O7S
Molecular Weight616.70 g/mol
Exact Mass616.20
IUPAC Name2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C32H32N4O7S/c1-31(2,3)43-30(40)36(21-28(37)38)29(39)26-12-7-13-27(35-26)32(33,44(41,42)25-11-8-18-34-20-25)19-22-14-16-24(17-15-22)23-9-5-4-6-10-23/h4-18,20H,19,21,33H2,1-3H3,(H,37,38)
InChIKeyXZSCZUYHWICJQN-UHFFFAOYSA-N
XLogP4.43
TPSA169.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.70
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68649862) is 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is XZSCZUYHWICJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O7S/c1-31(2,3)43-30(40)36(21-28(37)38)29(39)26-12-7-13-27(35-26)32(33,44(41,42)25-11-8-18-34-20-25)19-22-14-16-24(17-15-22)23-9-5-4-6-10-23/h4-18,20H,19,21,33H2,1-3H3,(H,37,38).
What are the key properties of 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 616.70 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68649862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).