1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione

C32H35N3O5S — CID 11376585

About 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione

1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione (PubChem CID 11376585) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione.

Molecular Properties

• Compound Name: 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione
• PubChem CID: 11376585
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione
• SMILES: CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1=CCC4(C1)C(=O)N(Cc1ccccc1)C(=O)N4Cc1ccccc1)[C@@H]3C2
• InChI: InChI=1S/C32H35N3O5S/c1-30(2)25-14-15-31(30)21-41(39,40)35(26(31)17-25)27(36)24-13-16-32(18-24)28(37)33(19-22-9-5-3-6-10-22)29(38)34(32)20-23-11-7-4-8-12-23/h3-13,25-26H,14-21H2,1-2H3/t25-,26-,31-,32?/m1/s1
• InChIKey: QKVXSNATORKLOE-USOKPPOPSA-N
• XLogP: 4.48
• TPSA: 95.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione?

The IUPAC name of 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione (CID 11376585) is 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione.

What is the SMILES notation for 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione?

The canonical SMILES for 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1=CCC4(C1)C(=O)N(Cc1ccccc1)C(=O)N4Cc1ccccc1)[C@@H]3C2.

What is the InChIKey of 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione?

The InChIKey is QKVXSNATORKLOE-USOKPPOPSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-30(2)25-14-15-31(30)21-41(39,40)35(26(31)17-25)27(36)24-13-16-32(18-24)28(37)33(19-22-9-5-3-6-10-22)29(38)34(32)20-23-11-7-4-8-12-23/h3-13,25-26H,14-21H2,1-2H3/t25-,26-,31-,32?/m1/s1.

What are the key properties of 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione?

1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione has a molecular weight of 573.72 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibenzyl-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-1,3-diazaspiro[4.4]non-7-ene-2,4-dione is sourced from PubChem (CID 11376585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).