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

C26H27BrN4O7S — CID 68650089

IUPAC2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H27BrN4O7S/c1-26(2,3)38-25(35)31(17-23(32)33)24(34)22-8-4-6-20(29-22)16-30(15-18-9-11-19(27)12-10-18)39(36,37)21-7-5-13-28-14-21/h4-14H,15-17H2,1-3H3,(H,32,33)
InChIKeyNKJPILMZQAJCRM-UHFFFAOYSA-N
MW619.49 g/mol
LogP4.09
Rot. Bonds9

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

2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68650089) has the molecular formula C26H27BrN4O7S and a molecular weight of 619.49 g/mol. Its IUPAC name is 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68650089
Molecular FormulaC26H27BrN4O7S
Molecular Weight619.49 g/mol
Exact Mass618.08
IUPAC Name2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H27BrN4O7S/c1-26(2,3)38-25(35)31(17-23(32)33)24(34)22-8-4-6-20(29-22)16-30(15-18-9-11-19(27)12-10-18)39(36,37)21-7-5-13-28-14-21/h4-14H,15-17H2,1-3H3,(H,32,33)
InChIKeyNKJPILMZQAJCRM-UHFFFAOYSA-N
XLogP4.09
TPSA147.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68650089) is 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is NKJPILMZQAJCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O7S/c1-26(2,3)38-25(35)31(17-23(32)33)24(34)22-8-4-6-20(29-22)16-30(15-18-9-11-19(27)12-10-18)39(36,37)21-7-5-13-28-14-21/h4-14H,15-17H2,1-3H3,(H,32,33).
What are the key properties of 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 619.49 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68650089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).