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

C35H39FN4O6S — CID 66717466

IUPAC2-[[6-[[[4-(4-fluorophenyl)phenyl]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(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C35H39FN4O6S/c1-34(2,3)31(32(41)42)40(33(43)46-35(4,5)6)30-11-7-9-28(38-30)23-39(47(44,45)29-10-8-20-37-21-29)22-24-12-14-25(15-13-24)26-16-18-27(36)19-17-26/h7-21,31H,22-23H2,1-6H3,(H,41,42)
InChIKeyVPXJIVKOPBPLOG-UHFFFAOYSA-N
MW662.78 g/mol
LogP6.91
Rot. Bonds10

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

2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717466) has the molecular formula C35H39FN4O6S and a molecular weight of 662.78 g/mol. Its IUPAC name is 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID66717466
Molecular FormulaC35H39FN4O6S
Molecular Weight662.78 g/mol
Exact Mass662.26
IUPAC Name2-[[6-[[[4-(4-fluorophenyl)phenyl]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(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C35H39FN4O6S/c1-34(2,3)31(32(41)42)40(33(43)46-35(4,5)6)30-11-7-9-28(38-30)23-39(47(44,45)29-10-8-20-37-21-29)22-24-12-14-25(15-13-24)26-16-18-27(36)19-17-26/h7-21,31H,22-23H2,1-6H3,(H,41,42)
InChIKeyVPXJIVKOPBPLOG-UHFFFAOYSA-N
XLogP6.91
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717466) is 2-[[6-[[[4-(4-fluorophenyl)phenyl]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-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[[[4-(4-fluorophenyl)phenyl]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(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is VPXJIVKOPBPLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O6S/c1-34(2,3)31(32(41)42)40(33(43)46-35(4,5)6)30-11-7-9-28(38-30)23-39(47(44,45)29-10-8-20-37-21-29)22-24-12-14-25(15-13-24)26-16-18-27(36)19-17-26/h7-21,31H,22-23H2,1-6H3,(H,41,42).
What are the key properties of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 662.78 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).