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

C33H36F3N5O6S2 — CID 70494922

IUPAC2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H36F3N5O6S2/c1-30(2,3)26(28(42)43)41(29(44)47-31(4,5)6)24-11-9-10-22(39-24)32(37,49(45,46)25-12-7-8-17-38-25)18-20-13-15-21(16-14-20)27-40-23(19-48-27)33(34,35)36/h7-17,19,26H,18,37H2,1-6H3,(H,42,43)
InChIKeyZHJGBQKNNFSSRC-UHFFFAOYSA-N
MW719.81 g/mol
LogP6.69
Rot. Bonds9

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

2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 70494922) has the molecular formula C33H36F3N5O6S2 and a molecular weight of 719.81 g/mol. Its IUPAC name is 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID70494922
Molecular FormulaC33H36F3N5O6S2
Molecular Weight719.81 g/mol
Exact Mass719.21
IUPAC Name2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H36F3N5O6S2/c1-30(2,3)26(28(42)43)41(29(44)47-31(4,5)6)24-11-9-10-22(39-24)32(37,49(45,46)25-12-7-8-17-38-25)18-20-13-15-21(16-14-20)27-40-23(19-48-27)33(34,35)36/h7-17,19,26H,18,37H2,1-6H3,(H,42,43)
InChIKeyZHJGBQKNNFSSRC-UHFFFAOYSA-N
XLogP6.69
TPSA165.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic 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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 70494922) is 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is ZHJGBQKNNFSSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O6S2/c1-30(2,3)26(28(42)43)41(29(44)47-31(4,5)6)24-11-9-10-22(39-24)32(37,49(45,46)25-12-7-8-17-38-25)18-20-13-15-21(16-14-20)27-40-23(19-48-27)33(34,35)36/h7-17,19,26H,18,37H2,1-6H3,(H,42,43).
What are the key properties of 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 719.81 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-1-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 70494922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).