2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C33H39FN4O6S2 — CID 66717475

About 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717475) has the molecular formula C33H39FN4O6S2 and a molecular weight of 670.83 g/mol. Its IUPAC name is 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717475
• Molecular Formula: C33H39FN4O6S2
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.23
• IUPAC Name: 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(C3=NCCS3)cc2)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H39FN4O6S2/c1-32(2,3)28(30(39)40)38(31(41)44-33(4,5)6)27-9-7-8-25(36-27)21-37(46(42,43)26-16-14-24(34)15-17-26)20-22-10-12-23(13-11-22)29-35-18-19-45-29/h7-17,28H,18-21H2,1-6H3,(H,39,40)
• InChIKey: UFGXIHXLEPOCQI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 129.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717475) is 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(C3=NCCS3)cc2)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is UFGXIHXLEPOCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O6S2/c1-32(2,3)28(30(39)40)38(31(41)44-33(4,5)6)27-9-7-8-25(36-27)21-37(46(42,43)26-16-14-24(34)15-17-26)20-22-10-12-23(13-11-22)29-35-18-19-45-29/h7-17,28H,18-21H2,1-6H3,(H,39,40).

What are the key properties of 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 670.83 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).