2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide

C28H50N4O4 — CID 139729354

IUPAC2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide
SMILES[2H]CCCCCCCCN(CCCCCCCC[2H])C(=O)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C28H50N4O4/c1-4-6-8-10-12-14-18-31(19-15-13-11-9-7-5-2)25(33)21-23-28(36)32-20-16-17-24(32)27(35)29-22(3)26(34)30-23/h22-24H,4-21H2,1-3H3,(H,29,35)(H,30,34)/t22-,23-,24-/m0/s1/i1D,2D
InChIKeyWYXILVSJHCLATJ-XTSNWCPYSA-N
MW508.74 g/mol
LogP3.92
Rot. Bonds18

About 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide

2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide (PubChem CID 139729354) has the molecular formula C28H50N4O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide.

Molecular Properties

Compound Name2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide
PubChem CID139729354
Molecular FormulaC28H50N4O4
Molecular Weight508.74 g/mol
Exact Mass508.40
IUPAC Name2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide
SMILES[2H]CCCCCCCCN(CCCCCCCC[2H])C(=O)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C28H50N4O4/c1-4-6-8-10-12-14-18-31(19-15-13-11-9-7-5-2)25(33)21-23-28(36)32-20-16-17-24(32)27(35)29-22(3)26(34)30-23/h22-24H,4-21H2,1-3H3,(H,29,35)(H,30,34)/t22-,23-,24-/m0/s1/i1D,2D
InChIKeyWYXILVSJHCLATJ-XTSNWCPYSA-N
XLogP3.92
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide?
The IUPAC name of 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide (CID 139729354) is 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide.
What is the SMILES notation for 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide?
The canonical SMILES for 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide is [2H]CCCCCCCCN(CCCCCCCC[2H])C(=O)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide?
The InChIKey is WYXILVSJHCLATJ-XTSNWCPYSA-N. The full InChI is InChI=1S/C28H50N4O4/c1-4-6-8-10-12-14-18-31(19-15-13-11-9-7-5-2)25(33)21-23-28(36)32-20-16-17-24(32)27(35)29-22(3)26(34)30-23/h22-24H,4-21H2,1-3H3,(H,29,35)(H,30,34)/t22-,23-,24-/m0/s1/i1D,2D.
What are the key properties of 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide?
2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide has a molecular weight of 508.74 g/mol, XLogP of 3.92, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide is sourced from PubChem (CID 139729354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).