2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid

C32H32N4O7S — CID 66717929

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C32H32N4O7S/c1-32(2,3)43-31(40)36(22-29(37)38)30(39)27-13-9-12-26(34-27)21-35(44(41,42)28-14-7-8-19-33-28)20-23-15-17-25(18-16-23)24-10-5-4-6-11-24/h4-19H,20-22H2,1-3H3,(H,37,38)
InChIKeyYFAPDIHIFPROML-UHFFFAOYSA-N
MW616.70 g/mol
LogP5.00
Rot. Bonds10

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 66717929) has the molecular formula C32H32N4O7S and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID66717929
Molecular FormulaC32H32N4O7S
Molecular Weight616.70 g/mol
Exact Mass616.20
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C32H32N4O7S/c1-32(2,3)43-31(40)36(22-29(37)38)30(39)27-13-9-12-26(34-27)21-35(44(41,42)28-14-7-8-19-33-28)20-23-15-17-25(18-16-23)24-10-5-4-6-11-24/h4-19H,20-22H2,1-3H3,(H,37,38)
InChIKeyYFAPDIHIFPROML-UHFFFAOYSA-N
XLogP5.00
TPSA147.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.70
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid (CID 66717929) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is YFAPDIHIFPROML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O7S/c1-32(2,3)43-31(40)36(22-29(37)38)30(39)27-13-9-12-26(34-27)21-35(44(41,42)28-14-7-8-19-33-28)20-23-15-17-25(18-16-23)24-10-5-4-6-11-24/h4-19H,20-22H2,1-3H3,(H,37,38).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 616.70 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 66717929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).