tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

C39H48N4O4 — CID 59325116

IUPACtert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCCCC(O)(c1ccccc1)[C@H](C)n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C39H48N4O4/c1-6-7-23-39(46,32-21-15-10-16-22-32)29(2)43-28-40-34(35(43)31-19-13-9-14-20-31)36(44)42-25-24-41(37(45)47-38(3,4)5)27-33(42)26-30-17-11-8-12-18-30/h8-22,28-29,33,46H,6-7,23-27H2,1-5H3/t29-,33+,39?/m0/s1
InChIKeyDQNSLIUPMQWIKH-ZTLNGEBSSA-N
MW636.84 g/mol
LogP7.49
Rot. Bonds10

About tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 59325116) has the molecular formula C39H48N4O4 and a molecular weight of 636.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID59325116
Molecular FormulaC39H48N4O4
Molecular Weight636.84 g/mol
Exact Mass636.37
IUPAC Nametert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCCCC(O)(c1ccccc1)[C@H](C)n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C39H48N4O4/c1-6-7-23-39(46,32-21-15-10-16-22-32)29(2)43-28-40-34(35(43)31-19-13-9-14-20-31)36(44)42-25-24-41(37(45)47-38(3,4)5)27-33(42)26-30-17-11-8-12-18-30/h8-22,28-29,33,46H,6-7,23-27H2,1-5H3/t29-,33+,39?/m0/s1
InChIKeyDQNSLIUPMQWIKH-ZTLNGEBSSA-N
XLogP7.49
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (CID 59325116) is tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is CCCCC(O)(c1ccccc1)[C@H](C)n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is DQNSLIUPMQWIKH-ZTLNGEBSSA-N. The full InChI is InChI=1S/C39H48N4O4/c1-6-7-23-39(46,32-21-15-10-16-22-32)29(2)43-28-40-34(35(43)31-19-13-9-14-20-31)36(44)42-25-24-41(37(45)47-38(3,4)5)27-33(42)26-30-17-11-8-12-18-30/h8-22,28-29,33,46H,6-7,23-27H2,1-5H3/t29-,33+,39?/m0/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 636.84 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59325116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).