2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C31H32N4O6S — CID 66717437

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C31H32N4O6S/c1-31(2,3)41-30(38)35(22-29(36)37)28-13-7-11-26(33-28)21-34(42(39,40)27-12-8-18-32-19-27)20-23-14-16-25(17-15-23)24-9-5-4-6-10-24/h4-19H,20-22H2,1-3H3,(H,36,37)
InChIKeyYYOHDEOGNHDCMT-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.36
Rot. Bonds10

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717437) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717437
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C31H32N4O6S/c1-31(2,3)41-30(38)35(22-29(36)37)28-13-7-11-26(33-28)21-34(42(39,40)27-12-8-18-32-19-27)20-23-14-16-25(17-15-23)24-9-5-4-6-10-24/h4-19H,20-22H2,1-3H3,(H,36,37)
InChIKeyYYOHDEOGNHDCMT-UHFFFAOYSA-N
XLogP5.36
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 66717437) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is YYOHDEOGNHDCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-31(2,3)41-30(38)35(22-29(36)37)28-13-7-11-26(33-28)21-34(42(39,40)27-12-8-18-32-19-27)20-23-14-16-25(17-15-23)24-9-5-4-6-10-24/h4-19H,20-22H2,1-3H3,(H,36,37).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 588.69 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).