2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide

C26H31N5O2 — CID 110076390

IUPAC2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
SMILESCc1nc2ccc(NC(=O)CN3[C@H](Cc4ccccc4)C[C@H]4NC(=O)CCCC[C@@H]43)cc2[nH]1
InChIInChI=1S/C26H31N5O2/c1-17-27-21-12-11-19(14-22(21)28-17)29-26(33)16-31-20(13-18-7-3-2-4-8-18)15-23-24(31)9-5-6-10-25(32)30-23/h2-4,7-8,11-12,14,20,23-24H,5-6,9-10,13,15-16H2,1H3,(H,27,28)(H,29,33)(H,30,32)/t20-,23-,24+/m1/s1
InChIKeySFSMGLGJEZFKOI-HUVFLSCGSA-N
MW445.57 g/mol
LogP3.55
Rot. Bonds5

About 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide

2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide (PubChem CID 110076390) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
PubChem CID110076390
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
SMILESCc1nc2ccc(NC(=O)CN3[C@H](Cc4ccccc4)C[C@H]4NC(=O)CCCC[C@@H]43)cc2[nH]1
InChIInChI=1S/C26H31N5O2/c1-17-27-21-12-11-19(14-22(21)28-17)29-26(33)16-31-20(13-18-7-3-2-4-8-18)15-23-24(31)9-5-6-10-25(32)30-23/h2-4,7-8,11-12,14,20,23-24H,5-6,9-10,13,15-16H2,1H3,(H,27,28)(H,29,33)(H,30,32)/t20-,23-,24+/m1/s1
InChIKeySFSMGLGJEZFKOI-HUVFLSCGSA-N
XLogP3.55
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
The IUPAC name of 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide (CID 110076390) is 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide is Cc1nc2ccc(NC(=O)CN3[C@H](Cc4ccccc4)C[C@H]4NC(=O)CCCC[C@@H]43)cc2[nH]1.
What is the InChIKey of 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
The InChIKey is SFSMGLGJEZFKOI-HUVFLSCGSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-17-27-21-12-11-19(14-22(21)28-17)29-26(33)16-31-20(13-18-7-3-2-4-8-18)15-23-24(31)9-5-6-10-25(32)30-23/h2-4,7-8,11-12,14,20,23-24H,5-6,9-10,13,15-16H2,1H3,(H,27,28)(H,29,33)(H,30,32)/t20-,23-,24+/m1/s1.
What are the key properties of 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide has a molecular weight of 445.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aR,9aS)-2-benzyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide is sourced from PubChem (CID 110076390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).