trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

C50H64N4O6 — CID 124820928

IUPACtrans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C)[C@H](C(=O)OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C50H64N4O6/c1-49(2)44(47(57)59-36-42(55)34-51-26-30-53(31-27-51)45(38-16-8-4-9-17-38)39-18-10-5-11-19-39)24-25-50(49,3)48(58)60-37-43(56)35-52-28-32-54(33-29-52)46(40-20-12-6-13-21-40)41-22-14-7-15-23-41/h4-23,42-46,55-56H,24-37H2,1-3H3/t42-,43+,44-,50+/m0/s1
InChIKeyLITPKMNONPSJLK-YJGIXGOVSA-N
MW817.08 g/mol
LogP6.05
Rot. Bonds16

About trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (PubChem CID 124820928) has the molecular formula C50H64N4O6 and a molecular weight of 817.08 g/mol. Its IUPAC name is trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
PubChem CID124820928
Molecular FormulaC50H64N4O6
Molecular Weight817.08 g/mol
Exact Mass816.48
IUPAC Nametrans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C)[C@H](C(=O)OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C50H64N4O6/c1-49(2)44(47(57)59-36-42(55)34-51-26-30-53(31-27-51)45(38-16-8-4-9-17-38)39-18-10-5-11-19-39)24-25-50(49,3)48(58)60-37-43(56)35-52-28-32-54(33-29-52)46(40-20-12-6-13-21-40)41-22-14-7-15-23-41/h4-23,42-46,55-56H,24-37H2,1-3H3/t42-,43+,44-,50+/m0/s1
InChIKeyLITPKMNONPSJLK-YJGIXGOVSA-N
XLogP6.05
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.08
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate with MolForge

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Related Compounds

bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate
CID 99687826
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol
CID 3403019
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
CID 171155114
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol
CID 2328997
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 51624788

Frequently Asked Questions

What is the IUPAC name of trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (CID 124820928) is trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is CC1(C)[C@H](C(=O)OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is LITPKMNONPSJLK-YJGIXGOVSA-N. The full InChI is InChI=1S/C50H64N4O6/c1-49(2)44(47(57)59-36-42(55)34-51-26-30-53(31-27-51)45(38-16-8-4-9-17-38)39-18-10-5-11-19-39)24-25-50(49,3)48(58)60-37-43(56)35-52-28-32-54(33-29-52)46(40-20-12-6-13-21-40)41-22-14-7-15-23-41/h4-23,42-46,55-56H,24-37H2,1-3H3/t42-,43+,44-,50+/m0/s1.
What are the key properties of trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 817.08 g/mol, XLogP of 6.05, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 124820928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).