2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C29H35BrN4O6S — CID 66717506

IUPAC2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H35BrN4O6S/c1-28(2,3)25(26(35)36)34(27(37)40-29(4,5)6)24-11-7-9-22(32-24)19-33(18-20-12-14-21(30)15-13-20)41(38,39)23-10-8-16-31-17-23/h7-17,25H,18-19H2,1-6H3,(H,35,36)
InChIKeyBBQHRYRHMIXUQB-UHFFFAOYSA-N
MW647.59 g/mol
LogP5.87
Rot. Bonds9

About 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717506) has the molecular formula C29H35BrN4O6S and a molecular weight of 647.59 g/mol. Its IUPAC name is 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID66717506
Molecular FormulaC29H35BrN4O6S
Molecular Weight647.59 g/mol
Exact Mass646.15
IUPAC Name2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H35BrN4O6S/c1-28(2,3)25(26(35)36)34(27(37)40-29(4,5)6)24-11-7-9-22(32-24)19-33(18-20-12-14-21(30)15-13-20)41(38,39)23-10-8-16-31-17-23/h7-17,25H,18-19H2,1-6H3,(H,35,36)
InChIKeyBBQHRYRHMIXUQB-UHFFFAOYSA-N
XLogP5.87
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717506) is 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is BBQHRYRHMIXUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O6S/c1-28(2,3)25(26(35)36)34(27(37)40-29(4,5)6)24-11-7-9-22(32-24)19-33(18-20-12-14-21(30)15-13-20)41(38,39)23-10-8-16-31-17-23/h7-17,25H,18-19H2,1-6H3,(H,35,36).
What are the key properties of 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 647.59 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).