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

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 Name: 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
• Molecular Formula: C33H42FN3O6S
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.28
• IUPAC Name: 2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CCCCC(C)(C)c1ccc(CN(Cc2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2cccc(F)c2)cc1
• InChI: 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)
• InChIKey: DZVWKUSMJAXYLR-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).