3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide

C48H46N6O5 — CID 10652859

IUPAC3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1cccc(C(=O)Nc3ccccn3)c1)C(=O)N(Cc1cccc(C(=O)Nc3ccccn3)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C48H46N6O5/c1-48(2)58-43-39(29-33-15-5-3-6-16-33)53(31-35-19-13-21-37(27-35)45(55)51-41-23-9-11-25-49-41)47(57)54(40(44(43)59-48)30-34-17-7-4-8-18-34)32-36-20-14-22-38(28-36)46(56)52-42-24-10-12-26-50-42/h3-28,39-40,43-44H,29-32H2,1-2H3,(H,49,51,55)(H,50,52,56)/t39-,40-,43+,44+/m1/s1
InChIKeyVOBLCYIFEUIPQL-RRHZFJGQSA-N
MW786.93 g/mol
LogP8.16
Rot. Bonds12

About 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide

3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide (PubChem CID 10652859) has the molecular formula C48H46N6O5 and a molecular weight of 786.93 g/mol. Its IUPAC name is 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
PubChem CID10652859
Molecular FormulaC48H46N6O5
Molecular Weight786.93 g/mol
Exact Mass786.35
IUPAC Name3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1cccc(C(=O)Nc3ccccn3)c1)C(=O)N(Cc1cccc(C(=O)Nc3ccccn3)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C48H46N6O5/c1-48(2)58-43-39(29-33-15-5-3-6-16-33)53(31-35-19-13-21-37(27-35)45(55)51-41-23-9-11-25-49-41)47(57)54(40(44(43)59-48)30-34-17-7-4-8-18-34)32-36-20-14-22-38(28-36)46(56)52-42-24-10-12-26-50-42/h3-28,39-40,43-44H,29-32H2,1-2H3,(H,49,51,55)(H,50,52,56)/t39-,40-,43+,44+/m1/s1
InChIKeyVOBLCYIFEUIPQL-RRHZFJGQSA-N
XLogP8.16
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

3-(aminomethyl)-N-pyridin-2-ylbenzamide
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CID 102317126
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CID 10723907
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-(pyridin-3-ylmethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 15337122
pyrazine;N-pyridin-2-ylbenzamide
CID 158820949
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CID 10958899
3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
CID 142824562
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-pyridin-2-ylbenzamide
CID 35034712
(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 70930673
tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 71227901
2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]-N-pyridin-2-ylacetamide
CID 67096669

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide (CID 10652859) is 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1cccc(C(=O)Nc3ccccn3)c1)C(=O)N(Cc1cccc(C(=O)Nc3ccccn3)c1)[C@@H]2Cc1ccccc1.
What is the InChIKey of 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
The InChIKey is VOBLCYIFEUIPQL-RRHZFJGQSA-N. The full InChI is InChI=1S/C48H46N6O5/c1-48(2)58-43-39(29-33-15-5-3-6-16-33)53(31-35-19-13-21-37(27-35)45(55)51-41-23-9-11-25-49-41)47(57)54(40(44(43)59-48)30-34-17-7-4-8-18-34)32-36-20-14-22-38(28-36)46(56)52-42-24-10-12-26-50-42/h3-28,39-40,43-44H,29-32H2,1-2H3,(H,49,51,55)(H,50,52,56)/t39-,40-,43+,44+/m1/s1.
What are the key properties of 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide has a molecular weight of 786.93 g/mol, XLogP of 8.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 10652859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).