tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate

C23H29N5O6 — CID 24789495

IUPACtert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H29N5O6/c1-23(2,3)34-22(32)28-11-9-27(10-12-28)21(31)19-18(25-15-26-19)20(30)24-13-17(29)33-14-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,24,30)(H,25,26)
InChIKeyTVHNCFZODYWPCZ-UHFFFAOYSA-N
MW471.51 g/mol
LogP1.58
Rot. Bonds6

About tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 24789495) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID24789495
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Nametert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H29N5O6/c1-23(2,3)34-22(32)28-11-9-27(10-12-28)21(31)19-18(25-15-26-19)20(30)24-13-17(29)33-14-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,24,30)(H,25,26)
InChIKeyTVHNCFZODYWPCZ-UHFFFAOYSA-N
XLogP1.58
TPSA133.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate (CID 24789495) is tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is TVHNCFZODYWPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O6/c1-23(2,3)34-22(32)28-11-9-27(10-12-28)21(31)19-18(25-15-26-19)20(30)24-13-17(29)33-14-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,24,30)(H,25,26).
What are the key properties of tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 24789495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).