2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C33H38FN5O6S — CID 66717498

IUPAC2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H38FN5O6S/c1-31(2,3)28(29(40)41)39(30(42)45-32(4,5)6)27-10-7-9-26(37-27)33(35,46(43,44)25-17-13-23(34)14-18-25)21-22-11-15-24(16-12-22)38-20-8-19-36-38/h7-20,28H,21,35H2,1-6H3,(H,40,41)
InChIKeyRAUJBWNNQPXDEZ-UHFFFAOYSA-N
MW651.76 g/mol
LogP5.48
Rot. Bonds9

About 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717498) has the molecular formula C33H38FN5O6S and a molecular weight of 651.76 g/mol. Its IUPAC name is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID66717498
Molecular FormulaC33H38FN5O6S
Molecular Weight651.76 g/mol
Exact Mass651.25
IUPAC Name2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H38FN5O6S/c1-31(2,3)28(29(40)41)39(30(42)45-32(4,5)6)27-10-7-9-26(37-27)33(35,46(43,44)25-17-13-23(34)14-18-25)21-22-11-15-24(16-12-22)38-20-8-19-36-38/h7-20,28H,21,35H2,1-6H3,(H,40,41)
InChIKeyRAUJBWNNQPXDEZ-UHFFFAOYSA-N
XLogP5.48
TPSA157.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-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-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717498) is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is RAUJBWNNQPXDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O6S/c1-31(2,3)28(29(40)41)39(30(42)45-32(4,5)6)27-10-7-9-26(37-27)33(35,46(43,44)25-17-13-23(34)14-18-25)21-22-11-15-24(16-12-22)38-20-8-19-36-38/h7-20,28H,21,35H2,1-6H3,(H,40,41).
What are the key properties of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 651.76 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).