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]acetic acid

C29H28F3N5O6S2 — CID 66717657

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]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H28F3N5O6S2/c1-27(2,3)43-26(40)37(16-24(38)39)22-8-6-7-20(35-22)28(33,45(41,42)23-9-4-5-14-34-23)15-18-10-12-19(13-11-18)25-36-21(17-44-25)29(30,31)32/h4-14,17H,15-16,33H2,1-3H3,(H,38,39)
InChIKeyCKEQKYZZYWUCLH-UHFFFAOYSA-N
MW663.70 g/mol
LogP5.27
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]acetic 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]acetic acid (PubChem CID 66717657) has the molecular formula C29H28F3N5O6S2 and a molecular weight of 663.70 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]acetic 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]acetic acid
PubChem CID66717657
Molecular FormulaC29H28F3N5O6S2
Molecular Weight663.70 g/mol
Exact Mass663.14
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]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H28F3N5O6S2/c1-27(2,3)43-26(40)37(16-24(38)39)22-8-6-7-20(35-22)28(33,45(41,42)23-9-4-5-14-34-23)15-18-10-12-19(13-11-18)25-36-21(17-44-25)29(30,31)32/h4-14,17H,15-16,33H2,1-3H3,(H,38,39)
InChIKeyCKEQKYZZYWUCLH-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
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]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]acetic 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]acetic acid (CID 66717657) 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]acetic 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]acetic 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]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1.
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]acetic acid?
The InChIKey is CKEQKYZZYWUCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O6S2/c1-27(2,3)43-26(40)37(16-24(38)39)22-8-6-7-20(35-22)28(33,45(41,42)23-9-4-5-14-34-23)15-18-10-12-19(13-11-18)25-36-21(17-44-25)29(30,31)32/h4-14,17H,15-16,33H2,1-3H3,(H,38,39).
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]acetic 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]acetic acid has a molecular weight of 663.70 g/mol, XLogP of 5.27, 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]acetic acid is sourced from PubChem (CID 66717657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).