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

C33H39FN4O6S2 — CID 66717476

IUPAC2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(C3=NCCS3)cc2)NS(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=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)26(37-46(42,43)24-16-14-23(34)15-17-24)20-21-10-12-22(13-11-21)29-35-18-19-45-29/h7-17,26,28,37H,18-20H2,1-6H3,(H,39,40)
InChIKeyRANSJUADLWWEBD-UHFFFAOYSA-N
MW670.83 g/mol
LogP6.22
Rot. Bonds10

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

2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717476) has the molecular formula C33H39FN4O6S2 and a molecular weight of 670.83 g/mol. Its IUPAC name is 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID66717476
Molecular FormulaC33H39FN4O6S2
Molecular Weight670.83 g/mol
Exact Mass670.23
IUPAC Name2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(C3=NCCS3)cc2)NS(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=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)26(37-46(42,43)24-16-14-23(34)15-17-24)20-21-10-12-22(13-11-21)29-35-18-19-45-29/h7-17,26,28,37H,18-20H2,1-6H3,(H,39,40)
InChIKeyRANSJUADLWWEBD-UHFFFAOYSA-N
XLogP6.22
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]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-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717476) is 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(C3=NCCS3)cc2)NS(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is RANSJUADLWWEBD-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)26(37-46(42,43)24-16-14-23(34)15-17-24)20-21-10-12-22(13-11-21)29-35-18-19-45-29/h7-17,26,28,37H,18-20H2,1-6H3,(H,39,40).
What are the key properties of 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 670.83 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).