2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C50H42N8O7 — CID 69274323

IUPAC2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nc2ccc(C3(OC(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C50H42N8O7/c1-30(2)29-64-47(61)55-45-51-40-24-22-34(26-42(40)54-45)50(38-20-12-10-18-36(38)44(60)58(50)28-32-15-7-4-8-16-32)65-48(62)56-46-52-39-23-21-33(25-41(39)53-46)49(63)37-19-11-9-17-35(37)43(59)57(49)27-31-13-5-3-6-14-31/h3-26,30,63H,27-29H2,1-2H3,(H2,51,54,55,61)(H2,52,53,56,62)
InChIKeyFDUIBQTZXDHDOQ-UHFFFAOYSA-N
MW866.94 g/mol
LogP8.60
Rot. Bonds11

About 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 69274323) has the molecular formula C50H42N8O7 and a molecular weight of 866.94 g/mol. Its IUPAC name is 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID69274323
Molecular FormulaC50H42N8O7
Molecular Weight866.94 g/mol
Exact Mass866.32
IUPAC Name2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nc2ccc(C3(OC(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C50H42N8O7/c1-30(2)29-64-47(61)55-45-51-40-24-22-34(26-42(40)54-45)50(38-20-12-10-18-36(38)44(60)58(50)28-32-15-7-4-8-16-32)65-48(62)56-46-52-39-23-21-33(25-41(39)53-46)49(63)37-19-11-9-17-35(37)43(59)57(49)27-31-13-5-3-6-14-31/h3-26,30,63H,27-29H2,1-2H3,(H2,51,54,55,61)(H2,52,53,56,62)
InChIKeyFDUIBQTZXDHDOQ-UHFFFAOYSA-N
XLogP8.60
TPSA194.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.94
LogP ≤ 58.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 69274323) is 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is CC(C)COC(=O)Nc1nc2ccc(C3(OC(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is FDUIBQTZXDHDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N8O7/c1-30(2)29-64-47(61)55-45-51-40-24-22-34(26-42(40)54-45)50(38-20-12-10-18-36(38)44(60)58(50)28-32-15-7-4-8-16-32)65-48(62)56-46-52-39-23-21-33(25-41(39)53-46)49(63)37-19-11-9-17-35(37)43(59)57(49)27-31-13-5-3-6-14-31/h3-26,30,63H,27-29H2,1-2H3,(H2,51,54,55,61)(H2,52,53,56,62).
What are the key properties of 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 866.94 g/mol, XLogP of 8.60, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 69274323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).