[3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C49H37F3N8O7 — CID 87775763

IUPAC[3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(CC(N)=O)c4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)[nH]c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C49H37F3N8O7/c1-26-19-30(49(50,51)52)21-31(20-26)60-44(63)33-12-6-8-14-35(33)48(60,67)29-16-18-37-39(23-29)57-45(56-37)59(46(64)65)40(24-41(53)61)42-54-36-17-15-28(22-38(36)55-42)47(66)34-13-7-5-11-32(34)43(62)58(47)25-27-9-3-2-4-10-27/h2-23,40,66-67H,24-25H2,1H3,(H2,53,61)(H,54,55)(H,56,57)(H,64,65)
InChIKeyIWHQHPLRILMCEM-UHFFFAOYSA-N
MW906.88 g/mol
LogP7.57
Rot. Bonds10

About [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 87775763) has the molecular formula C49H37F3N8O7 and a molecular weight of 906.88 g/mol. Its IUPAC name is [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID87775763
Molecular FormulaC49H37F3N8O7
Molecular Weight906.88 g/mol
Exact Mass906.27
IUPAC Name[3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(CC(N)=O)c4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)[nH]c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C49H37F3N8O7/c1-26-19-30(49(50,51)52)21-31(20-26)60-44(63)33-12-6-8-14-35(33)48(60,67)29-16-18-37-39(23-29)57-45(56-37)59(46(64)65)40(24-41(53)61)42-54-36-17-15-28(22-38(36)55-42)47(66)34-13-7-5-11-32(34)43(62)58(47)25-27-9-3-2-4-10-27/h2-23,40,66-67H,24-25H2,1H3,(H2,53,61)(H,54,55)(H,56,57)(H,64,65)
InChIKeyIWHQHPLRILMCEM-UHFFFAOYSA-N
XLogP7.57
TPSA222.07 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.88
LogP ≤ 57.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid with MolForge

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Related Compounds

methyl N-[6-[2-(3,4-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11496113
methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11496190
but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11496667
methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11496932
methyl N-[6-(2-cyclohexyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11502662
3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea
CID 11503109
Mek-IN-1
CID 11510198
methyl N-[6-[2-(3,5-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11510521
methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11511144
methyl N-[6-[2-(3-benzylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11511733
benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11519203
methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11525032

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 87775763) is [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is Cc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(CC(N)=O)c4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)[nH]c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is IWHQHPLRILMCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37F3N8O7/c1-26-19-30(49(50,51)52)21-31(20-26)60-44(63)33-12-6-8-14-35(33)48(60,67)29-16-18-37-39(23-29)57-45(56-37)59(46(64)65)40(24-41(53)61)42-54-36-17-15-28(22-38(36)55-42)47(66)34-13-7-5-11-32(34)43(62)58(47)25-27-9-3-2-4-10-27/h2-23,40,66-67H,24-25H2,1H3,(H2,53,61)(H,54,55)(H,56,57)(H,64,65).
What are the key properties of [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 906.88 g/mol, XLogP of 7.57, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 87775763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).