tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid

C53H62F2N4O9S — CID 157394010

IUPACtert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid
SMILESCc1c(F)cc(C(=O)OC(C)(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)OC(C)(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C28H32FN3O4S.C25H30FNO5/c1-16-20(13-18(14-22(16)29)25(35)36-28(5,6)7)19-9-8-17(23(33)31-15-27(2,3)4)12-21(19)24(34)32-26-30-10-11-37-26;1-14-18(11-16(12-20(14)26)23(31)32-25(5,6)7)17-9-8-15(10-19(17)22(29)30)21(28)27-13-24(2,3)4/h8-14H,15H2,1-7H3,(H,31,33)(H,30,32,34);8-12H,13H2,1-7H3,(H,27,28)(H,29,30)
InChIKeyBMIVVHKKAHMFBZ-UHFFFAOYSA-N
MW969.16 g/mol
LogP11.47
Rot. Bonds11

About tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid

tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid (PubChem CID 157394010) has the molecular formula C53H62F2N4O9S and a molecular weight of 969.16 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid
PubChem CID157394010
Molecular FormulaC53H62F2N4O9S
Molecular Weight969.16 g/mol
Exact Mass968.42
IUPAC Nametert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid
SMILESCc1c(F)cc(C(=O)OC(C)(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)OC(C)(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C28H32FN3O4S.C25H30FNO5/c1-16-20(13-18(14-22(16)29)25(35)36-28(5,6)7)19-9-8-17(23(33)31-15-27(2,3)4)12-21(19)24(34)32-26-30-10-11-37-26;1-14-18(11-16(12-20(14)26)23(31)32-25(5,6)7)17-9-8-15(10-19(17)22(29)30)21(28)27-13-24(2,3)4/h8-14H,15H2,1-7H3,(H,31,33)(H,30,32,34);8-12H,13H2,1-7H3,(H,27,28)(H,29,30)
InChIKeyBMIVVHKKAHMFBZ-UHFFFAOYSA-N
XLogP11.47
TPSA190.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.16
LogP ≤ 511.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid?
The IUPAC name of tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid (CID 157394010) is tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid.
What is the SMILES notation for tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid?
The canonical SMILES for tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid is Cc1c(F)cc(C(=O)OC(C)(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)OC(C)(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)O.
What is the InChIKey of tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid?
The InChIKey is BMIVVHKKAHMFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S.C25H30FNO5/c1-16-20(13-18(14-22(16)29)25(35)36-28(5,6)7)19-9-8-17(23(33)31-15-27(2,3)4)12-21(19)24(34)32-26-30-10-11-37-26;1-14-18(11-16(12-20(14)26)23(31)32-25(5,6)7)17-9-8-15(10-19(17)22(29)30)21(28)27-13-24(2,3)4/h8-14H,15H2,1-7H3,(H,31,33)(H,30,32,34);8-12H,13H2,1-7H3,(H,27,28)(H,29,30).
What are the key properties of tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid?
tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid has a molecular weight of 969.16 g/mol, XLogP of 11.47, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoate;5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoic acid is sourced from PubChem (CID 157394010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).