2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C35H39FN4O6S — CID 66717465

IUPAC2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C35H39FN4O6S/c1-33(2,3)30(31(41)42)40(32(43)46-34(4,5)6)29-11-7-10-28(39-29)35(37,47(44,45)27-9-8-20-38-22-27)21-23-12-14-24(15-13-23)25-16-18-26(36)19-17-25/h7-20,22,30H,21,37H2,1-6H3,(H,41,42)
InChIKeyMAQAWLPFIOCGGE-UHFFFAOYSA-N
MW662.78 g/mol
LogP6.35
Rot. Bonds9

About 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717465) has the molecular formula C35H39FN4O6S and a molecular weight of 662.78 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID66717465
Molecular FormulaC35H39FN4O6S
Molecular Weight662.78 g/mol
Exact Mass662.26
IUPAC Name2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C35H39FN4O6S/c1-33(2,3)30(31(41)42)40(32(43)46-34(4,5)6)29-11-7-10-28(39-29)35(37,47(44,45)27-9-8-20-38-22-27)21-23-12-14-24(15-13-23)25-16-18-26(36)19-17-25/h7-20,22,30H,21,37H2,1-6H3,(H,41,42)
InChIKeyMAQAWLPFIOCGGE-UHFFFAOYSA-N
XLogP6.35
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717465) is 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(N)(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-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is MAQAWLPFIOCGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O6S/c1-33(2,3)30(31(41)42)40(32(43)46-34(4,5)6)29-11-7-10-28(39-29)35(37,47(44,45)27-9-8-20-38-22-27)21-23-12-14-24(15-13-23)25-16-18-26(36)19-17-25/h7-20,22,30H,21,37H2,1-6H3,(H,41,42).
What are the key properties of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 662.78 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).