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

C32H39F3N4O6S — CID 70815421

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)CCCC(F)(F)F)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C32H39F3N4O6S/c1-30(2,3)45-29(42)39(22-28(40)41)26-11-8-10-25(37-26)21-38(46(43,44)27-12-6-7-19-36-27)20-23-13-15-24(16-14-23)31(4,5)17-9-18-32(33,34)35/h6-8,10-16,19H,9,17-18,20-22H2,1-5H3,(H,40,41)
InChIKeyGUHHINSHZFQCAT-UHFFFAOYSA-N
MW664.75 g/mol
LogP6.70
Rot. Bonds13

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

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 70815421) has the molecular formula C32H39F3N4O6S and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID70815421
Molecular FormulaC32H39F3N4O6S
Molecular Weight664.75 g/mol
Exact Mass664.25
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)CCCC(F)(F)F)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C32H39F3N4O6S/c1-30(2,3)45-29(42)39(22-28(40)41)26-11-8-10-25(37-26)21-38(46(43,44)27-12-6-7-19-36-27)20-23-13-15-24(16-14-23)31(4,5)17-9-18-32(33,34)35/h6-8,10-16,19H,9,17-18,20-22H2,1-5H3,(H,40,41)
InChIKeyGUHHINSHZFQCAT-UHFFFAOYSA-N
XLogP6.70
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (CID 70815421) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)CCCC(F)(F)F)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is GUHHINSHZFQCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O6S/c1-30(2,3)45-29(42)39(22-28(40)41)26-11-8-10-25(37-26)21-38(46(43,44)27-12-6-7-19-36-27)20-23-13-15-24(16-14-23)31(4,5)17-9-18-32(33,34)35/h6-8,10-16,19H,9,17-18,20-22H2,1-5H3,(H,40,41).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 664.75 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-(6,6,6-trifluoro-2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 70815421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).