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

C48H36ClFN8O7 — CID 69299323

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

About [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-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]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 69299323) has the molecular formula C48H36ClFN8O7 and a molecular weight of 891.32 g/mol. Its IUPAC name is [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-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-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID69299323
Molecular FormulaC48H36ClFN8O7
Molecular Weight891.32 g/mol
Exact Mass890.24
IUPAC Name[3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCC(C(N)=O)C(c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)N(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(F)cc(Cl)c3)cc2[nH]1
InChIInChI=1S/C48H36ClFN8O7/c1-25(41(51)59)40(42-52-36-17-15-27(19-38(36)53-42)47(64)34-13-7-5-11-32(34)43(60)56(47)24-26-9-3-2-4-10-26)57(46(62)63)45-54-37-18-16-28(20-39(37)55-45)48(65)35-14-8-6-12-33(35)44(61)58(48)31-22-29(49)21-30(50)23-31/h2-23,25,40,64-65H,24H2,1H3,(H2,51,59)(H,52,53)(H,54,55)(H,62,63)
InChIKeySECNTVUPSJZZGR-UHFFFAOYSA-N
XLogP7.28
TPSA222.07 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.32
LogP ≤ 57.28
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]-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-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-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-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 69299323) is [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-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-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-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-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is CC(C(N)=O)C(c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)N(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(F)cc(Cl)c3)cc2[nH]1.
What is the InChIKey of [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-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 SECNTVUPSJZZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36ClFN8O7/c1-25(41(51)59)40(42-52-36-17-15-27(19-38(36)53-42)47(64)34-13-7-5-11-32(34)43(60)56(47)24-26-9-3-2-4-10-26)57(46(62)63)45-54-37-18-16-28(20-39(37)55-45)48(65)35-14-8-6-12-33(35)44(61)58(48)31-22-29(49)21-30(50)23-31/h2-23,25,40,64-65H,24H2,1H3,(H2,51,59)(H,52,53)(H,54,55)(H,62,63).
What are the key properties of [3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methyl-3-oxopropyl]-[6-[2-(3-chloro-5-fluorophenyl)-1-hydroxy-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]-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 7.28, 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]-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 69299323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).