2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C26H27BrN4O7S — CID 68650035

IUPAC2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H27BrN4O7S/c1-25(2,3)38-24(35)31(16-22(32)33)23(34)20-7-4-8-21(30-20)26(28,14-17-9-11-18(27)12-10-17)39(36,37)19-6-5-13-29-15-19/h4-13,15H,14,16,28H2,1-3H3,(H,32,33)
InChIKeyCYLPFHDGVNWFAB-UHFFFAOYSA-N
MW619.49 g/mol
LogP3.53
Rot. Bonds8

About 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68650035) has the molecular formula C26H27BrN4O7S and a molecular weight of 619.49 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68650035
Molecular FormulaC26H27BrN4O7S
Molecular Weight619.49 g/mol
Exact Mass618.08
IUPAC Name2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H27BrN4O7S/c1-25(2,3)38-24(35)31(16-22(32)33)23(34)20-7-4-8-21(30-20)26(28,14-17-9-11-18(27)12-10-17)39(36,37)19-6-5-13-29-15-19/h4-13,15H,14,16,28H2,1-3H3,(H,32,33)
InChIKeyCYLPFHDGVNWFAB-UHFFFAOYSA-N
XLogP3.53
TPSA169.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68650035) is 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is CYLPFHDGVNWFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O7S/c1-25(2,3)38-24(35)31(16-22(32)33)23(34)20-7-4-8-21(30-20)26(28,14-17-9-11-18(27)12-10-17)39(36,37)19-6-5-13-29-15-19/h4-13,15H,14,16,28H2,1-3H3,(H,32,33).
What are the key properties of 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 619.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68650035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).