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

C33H38FN5O6S — CID 66717499

IUPAC2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H38FN5O6S/c1-32(2,3)29(30(40)41)39(31(42)45-33(4,5)6)28-10-7-9-25(36-28)22-37(46(43,44)27-17-13-24(34)14-18-27)21-23-11-15-26(16-12-23)38-20-8-19-35-38/h7-20,29H,21-22H2,1-6H3,(H,40,41)
InChIKeyLUIVNDDSQJPFGU-UHFFFAOYSA-N
MW651.76 g/mol
LogP6.04
Rot. Bonds10

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

2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717499) has the molecular formula C33H38FN5O6S and a molecular weight of 651.76 g/mol. Its IUPAC name is 2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID66717499
Molecular FormulaC33H38FN5O6S
Molecular Weight651.76 g/mol
Exact Mass651.25
IUPAC Name2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H38FN5O6S/c1-32(2,3)29(30(40)41)39(31(42)45-33(4,5)6)28-10-7-9-25(36-28)22-37(46(43,44)27-17-13-24(34)14-18-27)21-23-11-15-26(16-12-23)38-20-8-19-35-38/h7-20,29H,21-22H2,1-6H3,(H,40,41)
InChIKeyLUIVNDDSQJPFGU-UHFFFAOYSA-N
XLogP6.04
TPSA134.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-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-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717499) is 2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(CN(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-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is LUIVNDDSQJPFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O6S/c1-32(2,3)29(30(40)41)39(31(42)45-33(4,5)6)28-10-7-9-25(36-28)22-37(46(43,44)27-17-13-24(34)14-18-27)21-23-11-15-26(16-12-23)38-20-8-19-35-38/h7-20,29H,21-22H2,1-6H3,(H,40,41).
What are the key properties of 2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 651.76 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).