2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C33H42FN3O6S — CID 70815612

IUPAC2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CN(Cc2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C33H42FN3O6S/c1-7-8-19-33(5,6)25-17-15-24(16-18-25)21-36(44(41,42)28-13-9-11-26(34)20-28)22-27-12-10-14-29(35-27)37(23-30(38)39)31(40)43-32(2,3)4/h9-18,20H,7-8,19,21-23H2,1-6H3,(H,38,39)
InChIKeyDZVWKUSMJAXYLR-UHFFFAOYSA-N
MW627.78 g/mol
LogP6.91
Rot. Bonds13

About 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815612) has the molecular formula C33H42FN3O6S and a molecular weight of 627.78 g/mol. Its IUPAC name is 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70815612
Molecular FormulaC33H42FN3O6S
Molecular Weight627.78 g/mol
Exact Mass627.28
IUPAC Name2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CN(Cc2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C33H42FN3O6S/c1-7-8-19-33(5,6)25-17-15-24(16-18-25)21-36(44(41,42)28-13-9-11-26(34)20-28)22-27-12-10-14-29(35-27)37(23-30(38)39)31(40)43-32(2,3)4/h9-18,20H,7-8,19,21-23H2,1-6H3,(H,38,39)
InChIKeyDZVWKUSMJAXYLR-UHFFFAOYSA-N
XLogP6.91
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815612) is 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CN(Cc2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is DZVWKUSMJAXYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O6S/c1-7-8-19-33(5,6)25-17-15-24(16-18-25)21-36(44(41,42)28-13-9-11-26(34)20-28)22-27-12-10-14-29(35-27)37(23-30(38)39)31(40)43-32(2,3)4/h9-18,20H,7-8,19,21-23H2,1-6H3,(H,38,39).
What are the key properties of 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 627.78 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).