[1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C50H35F6N9O9 — CID 87761963

About [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 87761963) has the molecular formula C50H35F6N9O9 and a molecular weight of 1019.87 g/mol. Its IUPAC name is [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• PubChem CID: 87761963
• Molecular Formula: C50H35F6N9O9
• Molecular Weight: 1019.87 g/mol
• Exact Mass: 1019.25
• IUPAC Name: [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• SMILES: NC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(C(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)C(O)(C(F)(F)F)C(F)(F)F)[nH]c3c2)c1
• InChI: InChI=1S/C50H35F6N9O9/c51-49(52,53)48(74,50(54,55)56)38(40(67)62-43-58-34-19-17-27(22-36(34)59-43)46(72)32-15-6-4-13-30(32)41(68)63(46)24-25-9-2-1-3-10-25)64(45(70)71)44-60-35-20-18-28(23-37(35)61-44)47(73)33-16-7-5-14-31(33)42(69)65(47)29-12-8-11-26(21-29)39(57)66/h1-23,38,72-74H,24H2,(H2,57,66)(H,60,61)(H,70,71)(H2,58,59,62,67)
• InChIKey: ZKZHQWAUEZJYAY-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 271.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.87
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

The IUPAC name of [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 87761963) is [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

What is the SMILES notation for [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

The canonical SMILES for [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is NC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(C(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)C(O)(C(F)(F)F)C(F)(F)F)[nH]c3c2)c1.

What is the InChIKey of [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

The InChIKey is ZKZHQWAUEZJYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35F6N9O9/c51-49(52,53)48(74,50(54,55)56)38(40(67)62-43-58-34-19-17-27(22-36(34)59-43)46(72)32-15-6-4-13-30(32)41(68)63(46)24-25-9-2-1-3-10-25)64(45(70)71)44-60-35-20-18-28(23-37(35)61-44)47(73)33-16-7-5-14-31(33)42(69)65(47)29-12-8-11-26(21-29)39(57)66/h1-23,38,72-74H,24H2,(H2,57,66)(H,60,61)(H,70,71)(H2,58,59,62,67).

What are the key properties of [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

[1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 1019.87 g/mol, XLogP of 6.59, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-4,4,4-trifluoro-3-hydroxy-1-oxo-3-(trifluoromethyl)butan-2-yl]-[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 87761963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).