2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid

C29H29BrN6O6S — CID 68649836

IUPAC2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
SMILESCC(C)(Cc1ccc(Br)c(C(N)(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O
InChIInChI=1S/C29H29BrN6O6S/c1-28(2,42-27(39)33-18-25(37)38)15-20-10-12-23(30)26(34-20)29(31,43(40,41)22-9-6-14-32-17-22)16-21-11-13-24(36-35-21)19-7-4-3-5-8-19/h3-14,17H,15-16,18,31H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyROOPQGMNUJQCNK-UHFFFAOYSA-N
MW669.56 g/mol
LogP3.66
Rot. Bonds11

About 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid

2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (PubChem CID 68649836) has the molecular formula C29H29BrN6O6S and a molecular weight of 669.56 g/mol. Its IUPAC name is 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
PubChem CID68649836
Molecular FormulaC29H29BrN6O6S
Molecular Weight669.56 g/mol
Exact Mass668.11
IUPAC Name2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
SMILESCC(C)(Cc1ccc(Br)c(C(N)(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O
InChIInChI=1S/C29H29BrN6O6S/c1-28(2,42-27(39)33-18-25(37)38)15-20-10-12-23(30)26(34-20)29(31,43(40,41)22-9-6-14-32-17-22)16-21-11-13-24(36-35-21)19-7-4-3-5-8-19/h3-14,17H,15-16,18,31H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyROOPQGMNUJQCNK-UHFFFAOYSA-N
XLogP3.66
TPSA187.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.56
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?
The IUPAC name of 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (CID 68649836) is 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid is CC(C)(Cc1ccc(Br)c(C(N)(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O.
What is the InChIKey of 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?
The InChIKey is ROOPQGMNUJQCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN6O6S/c1-28(2,42-27(39)33-18-25(37)38)15-20-10-12-23(30)26(34-20)29(31,43(40,41)22-9-6-14-32-17-22)16-21-11-13-24(36-35-21)19-7-4-3-5-8-19/h3-14,17H,15-16,18,31H2,1-2H3,(H,33,39)(H,37,38).
What are the key properties of 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?
2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid has a molecular weight of 669.56 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromo-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 68649836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).