2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide

C34H44N4O4 — CID 110062608

IUPAC2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3
InChIInChI=1S/C34H44N4O4/c1-24-9-8-10-25(2)31(24)37-30(39)23-38-18-14-28-27(22-38)13-6-7-15-34(16-19-42-20-17-34)33(41)36-29(32(40)35-28)21-26-11-4-3-5-12-26/h3-12,27-29H,13-23H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/b7-6+/t27-,28+,29-/m1/s1
InChIKeyQMIDPDSWJKXNSR-HBSRPKQBSA-N
MW572.75 g/mol
LogP3.92
Rot. Bonds5

About 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide

2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 110062608) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID110062608
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC Name2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3
InChIInChI=1S/C34H44N4O4/c1-24-9-8-10-25(2)31(24)37-30(39)23-38-18-14-28-27(22-38)13-6-7-15-34(16-19-42-20-17-34)33(41)36-29(32(40)35-28)21-26-11-4-3-5-12-26/h3-12,27-29H,13-23H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/b7-6+/t27-,28+,29-/m1/s1
InChIKeyQMIDPDSWJKXNSR-HBSRPKQBSA-N
XLogP3.92
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide (CID 110062608) is 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3.
What is the InChIKey of 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is QMIDPDSWJKXNSR-HBSRPKQBSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-24-9-8-10-25(2)31(24)37-30(39)23-38-18-14-28-27(22-38)13-6-7-15-34(16-19-42-20-17-34)33(41)36-29(32(40)35-28)21-26-11-4-3-5-12-26/h3-12,27-29H,13-23H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/b7-6+/t27-,28+,29-/m1/s1.
What are the key properties of 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 572.75 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 110062608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).