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

C48H36ClFN8O7 — CID 69299321

IUPAC[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCC(CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(F)cc(Cl)c3)cc2[nH]1)C(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C48H36ClFN8O7/c1-26(41(59)55-44-51-37-17-15-28(19-39(37)52-44)47(64)35-13-7-5-11-33(35)42(60)57(47)25-27-9-3-2-4-10-27)24-56(46(62)63)45-53-38-18-16-29(20-40(38)54-45)48(65)36-14-8-6-12-34(36)43(61)58(48)32-22-30(49)21-31(50)23-32/h2-23,26,64-65H,24-25H2,1H3,(H,53,54)(H,62,63)(H2,51,52,55,59)
InChIKeyKCNSLISGTWVPAE-UHFFFAOYSA-N
MW891.32 g/mol
LogP7.69
Rot. Bonds10

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

[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 69299321) has the molecular formula C48H36ClFN8O7 and a molecular weight of 891.32 g/mol. Its IUPAC name is [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID69299321
Molecular FormulaC48H36ClFN8O7
Molecular Weight891.32 g/mol
Exact Mass890.24
IUPAC Name[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCC(CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(F)cc(Cl)c3)cc2[nH]1)C(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C48H36ClFN8O7/c1-26(41(59)55-44-51-37-17-15-28(19-39(37)52-44)47(64)35-13-7-5-11-33(35)42(60)57(47)25-27-9-3-2-4-10-27)24-56(46(62)63)45-53-38-18-16-29(20-40(38)54-45)48(65)36-14-8-6-12-34(36)43(61)58(48)32-22-30(49)21-31(50)23-32/h2-23,26,64-65H,24-25H2,1H3,(H,53,54)(H,62,63)(H2,51,52,55,59)
InChIKeyKCNSLISGTWVPAE-UHFFFAOYSA-N
XLogP7.69
TPSA208.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.32
LogP ≤ 57.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 69299321) is [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is CC(CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(F)cc(Cl)c3)cc2[nH]1)C(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is KCNSLISGTWVPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36ClFN8O7/c1-26(41(59)55-44-51-37-17-15-28(19-39(37)52-44)47(64)35-13-7-5-11-33(35)42(60)57(47)25-27-9-3-2-4-10-27)24-56(46(62)63)45-53-38-18-16-29(20-40(38)54-45)48(65)36-14-8-6-12-34(36)43(61)58(48)32-22-30(49)21-31(50)23-32/h2-23,26,64-65H,24-25H2,1H3,(H,53,54)(H,62,63)(H2,51,52,55,59).
What are the key properties of [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 891.32 g/mol, XLogP of 7.69, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]amino]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 69299321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).