4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid

C53H56F2N6O8S2 — CID 143308754

About 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid

4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid (PubChem CID 143308754) has the molecular formula C53H56F2N6O8S2 and a molecular weight of 1007.19 g/mol. Its IUPAC name is 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid
• PubChem CID: 143308754
• Molecular Formula: C53H56F2N6O8S2
• Molecular Weight: 1007.19 g/mol
• Exact Mass: 1006.36
• IUPAC Name: 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid
• SMILES: Cc1c(F)cc(C(=O)OC(C)(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1ncc(CCc2c(F)cc(C(=O)O)cc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)Nc2nccs2)s1
• InChI: InChI=1S/C53H56F2N6O8S2/c1-28-37(22-32(24-41(28)54)48(68)69-53(8,9)10)34-14-11-29(43(62)58-26-51(2,3)4)19-39(34)46(65)61-50-57-25-33(71-50)13-16-36-38(21-31(47(66)67)23-42(36)55)35-15-12-30(44(63)59-27-52(5,6)7)20-40(35)45(64)60-49-56-17-18-70-49/h11-12,14-15,17-25H,13,16,26-27H2,1-10H3,(H,58,62)(H,59,63)(H,66,67)(H,56,60,64)(H,57,61,65)
• InChIKey: RDIRSNNCDIZEHB-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 205.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.19
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid?

The IUPAC name of 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid (CID 143308754) is 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid.

What is the SMILES notation for 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid?

The canonical SMILES for 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid is Cc1c(F)cc(C(=O)OC(C)(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1ncc(CCc2c(F)cc(C(=O)O)cc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)Nc2nccs2)s1.

What is the InChIKey of 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid?

The InChIKey is RDIRSNNCDIZEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F2N6O8S2/c1-28-37(22-32(24-41(28)54)48(68)69-53(8,9)10)34-14-11-29(43(62)58-26-51(2,3)4)19-39(34)46(65)61-50-57-25-33(71-50)13-16-36-38(21-31(47(66)67)23-42(36)55)35-15-12-30(44(63)59-27-52(5,6)7)20-40(35)45(64)60-49-56-17-18-70-49/h11-12,14-15,17-25H,13,16,26-27H2,1-10H3,(H,58,62)(H,59,63)(H,66,67)(H,56,60,64)(H,57,61,65).

What are the key properties of 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid?

4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid has a molecular weight of 1007.19 g/mol, XLogP of 11.02, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 143308754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).