2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C30H29BrN6O7S — CID 68649838

IUPAC2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1ccc(Br)c(C(N)(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C30H29BrN6O7S/c1-29(2,3)44-28(41)37(18-25(38)39)27(40)24-14-12-22(31)26(34-24)30(32,45(42,43)21-10-7-15-33-17-21)16-20-11-13-23(36-35-20)19-8-5-4-6-9-19/h4-15,17H,16,18,32H2,1-3H3,(H,38,39)
InChIKeyRJELICAGQRUBNG-UHFFFAOYSA-N
MW697.57 g/mol
LogP3.99
Rot. Bonds9

About 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68649838) has the molecular formula C30H29BrN6O7S and a molecular weight of 697.57 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68649838
Molecular FormulaC30H29BrN6O7S
Molecular Weight697.57 g/mol
Exact Mass696.10
IUPAC Name2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1ccc(Br)c(C(N)(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C30H29BrN6O7S/c1-29(2,3)44-28(41)37(18-25(38)39)27(40)24-14-12-22(31)26(34-24)30(32,45(42,43)21-10-7-15-33-17-21)16-20-11-13-23(36-35-20)19-8-5-4-6-9-19/h4-15,17H,16,18,32H2,1-3H3,(H,38,39)
InChIKeyRJELICAGQRUBNG-UHFFFAOYSA-N
XLogP3.99
TPSA195.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68649838) is 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1ccc(Br)c(C(N)(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is RJELICAGQRUBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN6O7S/c1-29(2,3)44-28(41)37(18-25(38)39)27(40)24-14-12-22(31)26(34-24)30(32,45(42,43)21-10-7-15-33-17-21)16-20-11-13-23(36-35-20)19-8-5-4-6-9-19/h4-15,17H,16,18,32H2,1-3H3,(H,38,39).
What are the key properties of 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 697.57 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68649838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).