3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid

C33H36F3N5O6S2 — CID 66717668

IUPAC3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(NCc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H36F3N5O6S2/c1-31(2,3)26(29(42)43)41(30(44)47-32(4,5)6)24-11-9-10-22(39-24)28(49(45,46)25-12-7-8-17-37-25)38-18-20-13-15-21(16-14-20)27-40-23(19-48-27)33(34,35)36/h7-17,19,26,28,38H,18H2,1-6H3,(H,42,43)
InChIKeyNEFMBWLYVBAAJL-UHFFFAOYSA-N
MW719.81 g/mol
LogP7.12
Rot. Bonds10

About 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 66717668) has the molecular formula C33H36F3N5O6S2 and a molecular weight of 719.81 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid
PubChem CID66717668
Molecular FormulaC33H36F3N5O6S2
Molecular Weight719.81 g/mol
Exact Mass719.21
IUPAC Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(NCc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H36F3N5O6S2/c1-31(2,3)26(29(42)43)41(30(44)47-32(4,5)6)24-11-9-10-22(39-24)28(49(45,46)25-12-7-8-17-37-25)38-18-20-13-15-21(16-14-20)27-40-23(19-48-27)33(34,35)36/h7-17,19,26,28,38H,18H2,1-6H3,(H,42,43)
InChIKeyNEFMBWLYVBAAJL-UHFFFAOYSA-N
XLogP7.12
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic 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 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid (CID 66717668) is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(NCc2ccc(-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 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid?
The InChIKey is NEFMBWLYVBAAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O6S2/c1-31(2,3)26(29(42)43)41(30(44)47-32(4,5)6)24-11-9-10-22(39-24)28(49(45,46)25-12-7-8-17-37-25)38-18-20-13-15-21(16-14-20)27-40-23(19-48-27)33(34,35)36/h7-17,19,26,28,38H,18H2,1-6H3,(H,42,43).
What are the key properties of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid?
3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 719.81 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 66717668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).