2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C26H27F3N4O6S — CID 70941531

IUPAC2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H27F3N4O6S/c1-24(2,3)39-23(36)33(16-22(34)35)21-8-4-7-20(32-21)25(30,40(37,38)19-6-5-13-31-15-19)14-17-9-11-18(12-10-17)26(27,28)29/h4-13,15H,14,16,30H2,1-3H3,(H,34,35)
InChIKeyFMRNZQFWOPHDCD-UHFFFAOYSA-N
MW580.59 g/mol
LogP4.15
Rot. Bonds8

About 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70941531) has the molecular formula C26H27F3N4O6S and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70941531
Molecular FormulaC26H27F3N4O6S
Molecular Weight580.59 g/mol
Exact Mass580.16
IUPAC Name2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H27F3N4O6S/c1-24(2,3)39-23(36)33(16-22(34)35)21-8-4-7-20(32-21)25(30,40(37,38)19-6-5-13-31-15-19)14-17-9-11-18(12-10-17)26(27,28)29/h4-13,15H,14,16,30H2,1-3H3,(H,34,35)
InChIKeyFMRNZQFWOPHDCD-UHFFFAOYSA-N
XLogP4.15
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70941531) is 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is FMRNZQFWOPHDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6S/c1-24(2,3)39-23(36)33(16-22(34)35)21-8-4-7-20(32-21)25(30,40(37,38)19-6-5-13-31-15-19)14-17-9-11-18(12-10-17)26(27,28)29/h4-13,15H,14,16,30H2,1-3H3,(H,34,35).
What are the key properties of 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 580.59 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-1-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70941531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).