azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate

C67H65N5O7 — CID 144967805

IUPACazetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1cccc(-c2ccc(C(O)(C(=O)NC3CN(Cc4ccccc4)C3)c3ccc(-c4ccc(C(O)(C(=O)OC5CNC5)c5ccccc5)cc4)cc3)cc2)c1
InChIInChI=1S/C67H65N5O7/c73-62(70-60-45-72(46-60)44-48-16-7-2-8-17-48)65(76,55-30-24-49(25-31-55)50-26-34-57(35-27-50)67(78,54-21-11-4-12-22-54)64(75)79-61-41-68-42-61)56-32-28-51(29-33-56)52-18-13-23-58(40-52)66(77,53-19-9-3-10-20-53)63(74)69-59-36-38-71(39-37-59)43-47-14-5-1-6-15-47/h1-35,40,59-61,68,76-78H,36-39,41-46H2,(H,69,74)(H,70,73)
InChIKeySTOAZRMFVYZGNH-UHFFFAOYSA-N
MW1052.29 g/mol
LogP8.02
Rot. Bonds18

About azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate

azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 144967805) has the molecular formula C67H65N5O7 and a molecular weight of 1052.29 g/mol. Its IUPAC name is azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Nameazetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate
PubChem CID144967805
Molecular FormulaC67H65N5O7
Molecular Weight1052.29 g/mol
Exact Mass1051.49
IUPAC Nameazetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1cccc(-c2ccc(C(O)(C(=O)NC3CN(Cc4ccccc4)C3)c3ccc(-c4ccc(C(O)(C(=O)OC5CNC5)c5ccccc5)cc4)cc3)cc2)c1
InChIInChI=1S/C67H65N5O7/c73-62(70-60-45-72(46-60)44-48-16-7-2-8-17-48)65(76,55-30-24-49(25-31-55)50-26-34-57(35-27-50)67(78,54-21-11-4-12-22-54)64(75)79-61-41-68-42-61)56-32-28-51(29-33-56)52-18-13-23-58(40-52)66(77,53-19-9-3-10-20-53)63(74)69-59-36-38-71(39-37-59)43-47-14-5-1-6-15-47/h1-35,40,59-61,68,76-78H,36-39,41-46H2,(H,69,74)(H,70,73)
InChIKeySTOAZRMFVYZGNH-UHFFFAOYSA-N
XLogP8.02
TPSA163.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.29
LogP ≤ 58.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride
CID 131749206
[1-benzyl-2-[1-benzyl-5-[(2,2-diphenylacetyl)amino]piperidin-3-yl]azetidin-3-yl] 2-hydroxy-2-[3-[4-[1-hydroxy-2-[(1-methylpiperidin-3-yl)amino]-2-oxo-1-phenylethyl]phenyl]phenyl]propanoate
CID 123243751
[1-[(4-nitrophenyl)methyl]piperidin-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 15636670
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
2-amino-N-(1-benzylpyrrolidin-3-yl)-2-methylpentanamide
CID 60847713
N-(1-benzylpiperidin-4-yl)-2-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]butanamide
CID 68869568
(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 122461706
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate
CID 134169268
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10613945
N-(1-benzylpiperidin-4-yl)-2-methyl-2-pyridin-3-ylpropanamide
CID 136519757
(2R)-N-(1-benzylpiperidin-4-yl)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 102016686
2-(azetidin-3-yl)-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 64618361

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate (CID 144967805) is azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate is O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1cccc(-c2ccc(C(O)(C(=O)NC3CN(Cc4ccccc4)C3)c3ccc(-c4ccc(C(O)(C(=O)OC5CNC5)c5ccccc5)cc4)cc3)cc2)c1.
What is the InChIKey of azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate?
The InChIKey is STOAZRMFVYZGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H65N5O7/c73-62(70-60-45-72(46-60)44-48-16-7-2-8-17-48)65(76,55-30-24-49(25-31-55)50-26-34-57(35-27-50)67(78,54-21-11-4-12-22-54)64(75)79-61-41-68-42-61)56-32-28-51(29-33-56)52-18-13-23-58(40-52)66(77,53-19-9-3-10-20-53)63(74)69-59-36-38-71(39-37-59)43-47-14-5-1-6-15-47/h1-35,40,59-61,68,76-78H,36-39,41-46H2,(H,69,74)(H,70,73).
What are the key properties of azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate?
azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 1052.29 g/mol, XLogP of 8.02, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 144967805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).