2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid

C31H32N4O6S — CID 68649861

IUPAC2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
SMILESCC(C)(Cc1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O
InChIInChI=1S/C31H32N4O6S/c1-30(2,41-29(38)34-21-28(36)37)19-25-10-6-12-27(35-25)31(32,42(39,40)26-11-7-17-33-20-26)18-22-13-15-24(16-14-22)23-8-4-3-5-9-23/h3-17,20H,18-19,21,32H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyDHKZWMZUFWFXHI-UHFFFAOYSA-N
MW588.69 g/mol
LogP4.10
Rot. Bonds11

About 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid

2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (PubChem CID 68649861) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
PubChem CID68649861
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Name2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
SMILESCC(C)(Cc1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O
InChIInChI=1S/C31H32N4O6S/c1-30(2,41-29(38)34-21-28(36)37)19-25-10-6-12-27(35-25)31(32,42(39,40)26-11-7-17-33-20-26)18-22-13-15-24(16-14-22)23-8-4-3-5-9-23/h3-17,20H,18-19,21,32H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyDHKZWMZUFWFXHI-UHFFFAOYSA-N
XLogP4.10
TPSA161.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?
The IUPAC name of 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (CID 68649861) is 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid is CC(C)(Cc1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O.
What is the InChIKey of 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?
The InChIKey is DHKZWMZUFWFXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-30(2,41-29(38)34-21-28(36)37)19-25-10-6-12-27(35-25)31(32,42(39,40)26-11-7-17-33-20-26)18-22-13-15-24(16-14-22)23-8-4-3-5-9-23/h3-17,20H,18-19,21,32H2,1-2H3,(H,34,38)(H,36,37).
What are the key properties of 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?
2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid has a molecular weight of 588.69 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 68649861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).