[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

C65H69N5O6 — CID 123243751

IUPAC[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
SMILESCN1CCCC(NC(=O)C(O)(c2ccccc2)c2ccc(-c3cccc(C(C)(O)C(=O)OC4CN(Cc5ccccc5)C4C4CC(NC(=O)C(c5ccccc5)c5ccccc5)CN(Cc5ccccc5)C4)c3)cc2)C1
InChIInChI=1S/C65H69N5O6/c1-64(74,55-31-18-28-51(38-55)48-33-35-54(36-34-48)65(75,53-29-16-7-17-30-53)62(72)67-56-32-19-37-68(2)43-56)63(73)76-58-45-70(41-47-22-10-4-11-23-47)60(58)52-39-57(44-69(42-52)40-46-20-8-3-9-21-46)66-61(71)59(49-24-12-5-13-25-49)50-26-14-6-15-27-50/h3-18,20-31,33-36,38,52,56-60,74-75H,19,32,37,39-45H2,1-2H3,(H,66,71)(H,67,72)
InChIKeyAPMSZLNJZPQINJ-UHFFFAOYSA-N
MW1016.30 g/mol
LogP8.64
Rot. Bonds17

About [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

[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 (PubChem CID 123243751) has the molecular formula C65H69N5O6 and a molecular weight of 1016.30 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123243751
Molecular FormulaC65H69N5O6
Molecular Weight1016.30 g/mol
Exact Mass1015.52
IUPAC Name[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
SMILESCN1CCCC(NC(=O)C(O)(c2ccccc2)c2ccc(-c3cccc(C(C)(O)C(=O)OC4CN(Cc5ccccc5)C4C4CC(NC(=O)C(c5ccccc5)c5ccccc5)CN(Cc5ccccc5)C4)c3)cc2)C1
InChIInChI=1S/C65H69N5O6/c1-64(74,55-31-18-28-51(38-55)48-33-35-54(36-34-48)65(75,53-29-16-7-17-30-53)62(72)67-56-32-19-37-68(2)43-56)63(73)76-58-45-70(41-47-22-10-4-11-23-47)60(58)52-39-57(44-69(42-52)40-46-20-8-3-9-21-46)66-61(71)59(49-24-12-5-13-25-49)50-26-14-6-15-27-50/h3-18,20-31,33-36,38,52,56-60,74-75H,19,32,37,39-45H2,1-2H3,(H,66,71)(H,67,72)
InChIKeyAPMSZLNJZPQINJ-UHFFFAOYSA-N
XLogP8.64
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.30
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

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
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
(2R)-N-[(3S)-1-methylpiperidin-3-yl]-2-phenylmethoxypropanamide
CID 94194356
1-cyclopentyl-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea
CID 134802563
N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide
CID 66590302
N-(1-benzylpiperidin-3-yl)-2-(4-methylphenoxy)propanamide
CID 55645284
5-phenyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2,3-dihydroindole-1-carboxamide
CID 24737435
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
4-benzyl-N-(1-methylpiperidin-3-yl)-5-oxomorpholine-3-carboxamide
CID 71877650
(3R)-4-benzyl-N-[(3R)-1-methylpiperidin-3-yl]-5-oxomorpholine-3-carboxamide
CID 124857097
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119831710

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1CCCC(NC(=O)C(O)(c2ccccc2)c2ccc(-c3cccc(C(C)(O)C(=O)OC4CN(Cc5ccccc5)C4C4CC(NC(=O)C(c5ccccc5)c5ccccc5)CN(Cc5ccccc5)C4)c3)cc2)C1.
What is the InChIKey of [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?
The InChIKey is APMSZLNJZPQINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H69N5O6/c1-64(74,55-31-18-28-51(38-55)48-33-35-54(36-34-48)65(75,53-29-16-7-17-30-53)62(72)67-56-32-19-37-68(2)43-56)63(73)76-58-45-70(41-47-22-10-4-11-23-47)60(58)52-39-57(44-69(42-52)40-46-20-8-3-9-21-46)66-61(71)59(49-24-12-5-13-25-49)50-26-14-6-15-27-50/h3-18,20-31,33-36,38,52,56-60,74-75H,19,32,37,39-45H2,1-2H3,(H,66,71)(H,67,72).
What are the key properties of [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?
[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 has a molecular weight of 1016.30 g/mol, XLogP of 8.64, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123243751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).