tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate

C25H27N7O4 — CID 24984914

IUPACtert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N7O4/c1-25(2,3)36-24(35)26-13-12-15-8-4-5-9-16(15)29-21(33)19-20(28-14-27-19)22(34)32-23-30-17-10-6-7-11-18(17)31-23/h4-11,14H,12-13H2,1-3H3,(H,26,35)(H,27,28)(H,29,33)(H2,30,31,32,34)
InChIKeyPXNGDZZMUDYNJH-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.86
Rot. Bonds7

About tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate

tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate (PubChem CID 24984914) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate
PubChem CID24984914
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Nametert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N7O4/c1-25(2,3)36-24(35)26-13-12-15-8-4-5-9-16(15)29-21(33)19-20(28-14-27-19)22(34)32-23-30-17-10-6-7-11-18(17)31-23/h4-11,14H,12-13H2,1-3H3,(H,26,35)(H,27,28)(H,29,33)(H2,30,31,32,34)
InChIKeyPXNGDZZMUDYNJH-UHFFFAOYSA-N
XLogP3.86
TPSA153.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate (CID 24984914) is tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate?
The InChIKey is PXNGDZZMUDYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-25(2,3)36-24(35)26-13-12-15-8-4-5-9-16(15)29-21(33)19-20(28-14-27-19)22(34)32-23-30-17-10-6-7-11-18(17)31-23/h4-11,14H,12-13H2,1-3H3,(H,26,35)(H,27,28)(H,29,33)(H2,30,31,32,34).
What are the key properties of tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate has a molecular weight of 489.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 24984914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).