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

C32H39F3N4O6S — CID 70815420

IUPAC2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)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(C)(C)CCCC(F)(F)F)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C32H39F3N4O6S/c1-29(2,3)45-28(42)39(21-27(40)41)25-11-8-10-24(38-25)31(36,46(43,44)26-12-6-7-19-37-26)20-22-13-15-23(16-14-22)30(4,5)17-9-18-32(33,34)35/h6-8,10-16,19H,9,17-18,20-21,36H2,1-5H3,(H,40,41)
InChIKeyCTTSVXAWGVCIIN-UHFFFAOYSA-N
MW664.75 g/mol
LogP6.14
Rot. Bonds12

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

2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815420) has the molecular formula C32H39F3N4O6S and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70815420
Molecular FormulaC32H39F3N4O6S
Molecular Weight664.75 g/mol
Exact Mass664.25
IUPAC Name2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)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(C)(C)CCCC(F)(F)F)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C32H39F3N4O6S/c1-29(2,3)45-28(42)39(21-27(40)41)25-11-8-10-24(38-25)31(36,46(43,44)26-12-6-7-19-37-26)20-22-13-15-23(16-14-22)30(4,5)17-9-18-32(33,34)35/h6-8,10-16,19H,9,17-18,20-21,36H2,1-5H3,(H,40,41)
InChIKeyCTTSVXAWGVCIIN-UHFFFAOYSA-N
XLogP6.14
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815420) is 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)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(C)(C)CCCC(F)(F)F)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is CTTSVXAWGVCIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O6S/c1-29(2,3)45-28(42)39(21-27(40)41)25-11-8-10-24(38-25)31(36,46(43,44)26-12-6-7-19-37-26)20-22-13-15-23(16-14-22)30(4,5)17-9-18-32(33,34)35/h6-8,10-16,19H,9,17-18,20-21,36H2,1-5H3,(H,40,41).
What are the key properties of 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 664.75 g/mol, XLogP of 6.14, 12 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-2-ylsulfonyl-2-[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).