2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid

C31H32N4O6S — CID 66717928

IUPAC2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid
SMILESCC(C)(Cc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccn2)n1)OC(=O)NCC(=O)O
InChIInChI=1S/C31H32N4O6S/c1-31(2,41-30(38)33-20-29(36)37)19-26-11-8-12-27(34-26)22-35(42(39,40)28-13-6-7-18-32-28)21-23-14-16-25(17-15-23)24-9-4-3-5-10-24/h3-18H,19-22H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyQSRRIUHXFISADJ-UHFFFAOYSA-N
MW588.69 g/mol
LogP4.67
Rot. Bonds12

About 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid

2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid (PubChem CID 66717928) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid
PubChem CID66717928
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Name2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid
SMILESCC(C)(Cc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccn2)n1)OC(=O)NCC(=O)O
InChIInChI=1S/C31H32N4O6S/c1-31(2,41-30(38)33-20-29(36)37)19-26-11-8-12-27(34-26)22-35(42(39,40)28-13-6-7-18-32-28)21-23-14-16-25(17-15-23)24-9-4-3-5-10-24/h3-18H,19-22H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyQSRRIUHXFISADJ-UHFFFAOYSA-N
XLogP4.67
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid?
The IUPAC name of 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid (CID 66717928) is 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid is CC(C)(Cc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccn2)n1)OC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid?
The InChIKey is QSRRIUHXFISADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-31(2,41-30(38)33-20-29(36)37)19-26-11-8-12-27(34-26)22-35(42(39,40)28-13-6-7-18-32-28)21-23-14-16-25(17-15-23)24-9-4-3-5-10-24/h3-18H,19-22H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid?
2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid has a molecular weight of 588.69 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 66717928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).