2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

C31H32N4O6S — CID 66717436

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

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717436) 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-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717436
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C31H32N4O6S/c1-31(2,3)41-30(38)35(21-29(36)37)28-13-7-12-26(33-28)27(34-42(39,40)25-11-8-18-32-20-25)19-22-14-16-24(17-15-22)23-9-5-4-6-10-23/h4-18,20,27,34H,19,21H2,1-3H3,(H,36,37)
InChIKeyZXTMOLITVFKJNE-UHFFFAOYSA-N
XLogP5.23
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (CID 66717436) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ZXTMOLITVFKJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-31(2,3)41-30(38)35(21-29(36)37)28-13-7-12-26(33-28)27(34-42(39,40)25-11-8-18-32-20-25)19-22-14-16-24(17-15-22)23-9-5-4-6-10-23/h4-18,20,27,34H,19,21H2,1-3H3,(H,36,37).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 588.69 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).