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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide

C31H42N6O4S — CID 110062615

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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@@H]3C2)CCOCC4)s1
InChIInChI=1S/C31H42N6O4S/c1-21(2)28-35-36-30(42-28)34-26(38)20-37-15-11-24-23(19-37)10-6-7-12-31(13-16-41-17-14-31)29(40)33-25(27(39)32-24)18-22-8-4-3-5-9-22/h3-9,21,23-25H,10-20H2,1-2H3,(H,32,39)(H,33,40)(H,34,36,38)/b7-6+/t23-,24+,25-/m1/s1
InChIKeyDUPYVWZLVYKRDM-QTDMCSOFSA-N
MW594.78 g/mol
LogP3.28
Rot. Bonds6

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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 110062615) has the molecular formula C31H42N6O4S and a molecular weight of 594.78 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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID110062615
Molecular FormulaC31H42N6O4S
Molecular Weight594.78 g/mol
Exact Mass594.30
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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@@H]3C2)CCOCC4)s1
InChIInChI=1S/C31H42N6O4S/c1-21(2)28-35-36-30(42-28)34-26(38)20-37-15-11-24-23(19-37)10-6-7-12-31(13-16-41-17-14-31)29(40)33-25(27(39)32-24)18-22-8-4-3-5-9-22/h3-9,21,23-25H,10-20H2,1-2H3,(H,32,39)(H,33,40)(H,34,36,38)/b7-6+/t23-,24+,25-/m1/s1
InChIKeyDUPYVWZLVYKRDM-QTDMCSOFSA-N
XLogP3.28
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.78
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 110062615) 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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is CC(C)c1nnc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@@H]3C2)CCOCC4)s1.
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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is DUPYVWZLVYKRDM-QTDMCSOFSA-N. The full InChI is InChI=1S/C31H42N6O4S/c1-21(2)28-35-36-30(42-28)34-26(38)20-37-15-11-24-23(19-37)10-6-7-12-31(13-16-41-17-14-31)29(40)33-25(27(39)32-24)18-22-8-4-3-5-9-22/h3-9,21,23-25H,10-20H2,1-2H3,(H,32,39)(H,33,40)(H,34,36,38)/b7-6+/t23-,24+,25-/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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 594.78 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 110062615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).