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

C29H28F3N5O6S2 — CID 68650131

IUPAC2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-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)C(c2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H28F3N5O6S2/c1-28(2,3)43-27(40)37(15-23(38)39)21-8-6-7-19(35-21)24(33)25(45(41,42)22-9-4-5-14-34-22)17-10-12-18(13-11-17)26-36-20(16-44-26)29(30,31)32/h4-14,16,24-25H,15,33H2,1-3H3,(H,38,39)
InChIKeyDNAUFMIUQKZZPW-UHFFFAOYSA-N
MW663.70 g/mol
LogP5.66
Rot. Bonds9

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

2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68650131) has the molecular formula C29H28F3N5O6S2 and a molecular weight of 663.70 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68650131
Molecular FormulaC29H28F3N5O6S2
Molecular Weight663.70 g/mol
Exact Mass663.14
IUPAC Name2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-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)C(c2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H28F3N5O6S2/c1-28(2,3)43-27(40)37(15-23(38)39)21-8-6-7-19(35-21)24(33)25(45(41,42)22-9-4-5-14-34-22)17-10-12-18(13-11-17)26-36-20(16-44-26)29(30,31)32/h4-14,16,24-25H,15,33H2,1-3H3,(H,38,39)
InChIKeyDNAUFMIUQKZZPW-UHFFFAOYSA-N
XLogP5.66
TPSA165.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-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-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68650131) is 2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-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)C(c2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is DNAUFMIUQKZZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O6S2/c1-28(2,3)43-27(40)37(15-23(38)39)21-8-6-7-19(35-21)24(33)25(45(41,42)22-9-4-5-14-34-22)17-10-12-18(13-11-17)26-36-20(16-44-26)29(30,31)32/h4-14,16,24-25H,15,33H2,1-3H3,(H,38,39).
What are the key properties of 2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 663.70 g/mol, XLogP of 5.66, 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-2-pyridin-2-ylsulfonyl-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68650131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).