tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

C36H41N5O4S — CID 59324539

IUPACtert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ncn(C3CCCCN(c4cccs4)C3=O)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C36H41N5O4S/c1-36(2,3)45-35(44)38-20-21-39(28(24-38)23-26-13-6-4-7-14-26)34(43)31-32(27-15-8-5-9-16-27)41(25-37-31)29-17-10-11-19-40(33(29)42)30-18-12-22-46-30/h4-9,12-16,18,22,25,28-29H,10-11,17,19-21,23-24H2,1-3H3/t28-,29?/m1/s1
InChIKeyOIKOPXMEHCVSGM-FICMROCWSA-N
MW639.82 g/mol
LogP6.67
Rot. Bonds6

About tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 59324539) has the molecular formula C36H41N5O4S and a molecular weight of 639.82 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID59324539
Molecular FormulaC36H41N5O4S
Molecular Weight639.82 g/mol
Exact Mass639.29
IUPAC Nametert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ncn(C3CCCCN(c4cccs4)C3=O)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C36H41N5O4S/c1-36(2,3)45-35(44)38-20-21-39(28(24-38)23-26-13-6-4-7-14-26)34(43)31-32(27-15-8-5-9-16-27)41(25-37-31)29-17-10-11-19-40(33(29)42)30-18-12-22-46-30/h4-9,12-16,18,22,25,28-29H,10-11,17,19-21,23-24H2,1-3H3/t28-,29?/m1/s1
InChIKeyOIKOPXMEHCVSGM-FICMROCWSA-N
XLogP6.67
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 56.67
H-Bond Donors ≤ 50
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-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (CID 59324539) is tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ncn(C3CCCCN(c4cccs4)C3=O)c2-c2ccccc2)[C@H](Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is OIKOPXMEHCVSGM-FICMROCWSA-N. The full InChI is InChI=1S/C36H41N5O4S/c1-36(2,3)45-35(44)38-20-21-39(28(24-38)23-26-13-6-4-7-14-26)34(43)31-32(27-15-8-5-9-16-27)41(25-37-31)29-17-10-11-19-40(33(29)42)30-18-12-22-46-30/h4-9,12-16,18,22,25,28-29H,10-11,17,19-21,23-24H2,1-3H3/t28-,29?/m1/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 639.82 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 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-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).