tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

C37H48N4O5 — CID 90768958

IUPACtert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ncn(C3CCCCC3(O)COC3CCC3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C37H48N4O5/c1-36(2,3)46-35(43)39-21-22-40(29(24-39)23-27-13-6-4-7-14-27)34(42)32-33(28-15-8-5-9-16-28)41(26-38-32)31-19-10-11-20-37(31,44)25-45-30-17-12-18-30/h4-9,13-16,26,29-31,44H,10-12,17-25H2,1-3H3/t29-,31?,37?/m1/s1
InChIKeyCQNHCYGFLLIKKX-MYPXJBSSSA-N
MW628.81 g/mol
LogP6.27
Rot. Bonds8

About tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 90768958) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID90768958
Molecular FormulaC37H48N4O5
Molecular Weight628.81 g/mol
Exact Mass628.36
IUPAC Nametert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ncn(C3CCCCC3(O)COC3CCC3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C37H48N4O5/c1-36(2,3)46-35(43)39-21-22-40(29(24-39)23-27-13-6-4-7-14-27)34(42)32-33(28-15-8-5-9-16-28)41(26-38-32)31-19-10-11-20-37(31,44)25-45-30-17-12-18-30/h4-9,13-16,26,29-31,44H,10-12,17-25H2,1-3H3/t29-,31?,37?/m1/s1
InChIKeyCQNHCYGFLLIKKX-MYPXJBSSSA-N
XLogP6.27
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (CID 90768958) is tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ncn(C3CCCCC3(O)COC3CCC3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is CQNHCYGFLLIKKX-MYPXJBSSSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-36(2,3)46-35(43)39-21-22-40(29(24-39)23-27-13-6-4-7-14-27)34(42)32-33(28-15-8-5-9-16-28)41(26-38-32)31-19-10-11-20-37(31,44)25-45-30-17-12-18-30/h4-9,13-16,26,29-31,44H,10-12,17-25H2,1-3H3/t29-,31?,37?/m1/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 628.81 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 90768958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).