2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione

C28H29N3O5S — CID 134927019

About 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione

2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 134927019) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione
• PubChem CID: 134927019
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione
• SMILES: CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1N(N4C(=O)c5ccccc5C4=O)[C@@]1(C)c1ccccc1)[C@@H]3C2
• InChI: InChI=1S/C28H29N3O5S/c1-26(2)18-13-14-28(26)16-37(35,36)30(21(28)15-18)25(34)22-27(3,17-9-5-4-6-10-17)31(22)29-23(32)19-11-7-8-12-20(19)24(29)33/h4-12,18,21-22H,13-16H2,1-3H3/t18-,21-,22+,27+,28-,31?/m1/s1
• InChIKey: IZFIAEHDHNMQPW-VRRQYYODSA-N
• XLogP: 3.16
• TPSA: 94.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione (CID 134927019) is 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1N(N4C(=O)c5ccccc5C4=O)[C@@]1(C)c1ccccc1)[C@@H]3C2.

What is the InChIKey of 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione?

The InChIKey is IZFIAEHDHNMQPW-VRRQYYODSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-26(2)18-13-14-28(26)16-37(35,36)30(21(28)15-18)25(34)22-27(3,17-9-5-4-6-10-17)31(22)29-23(32)19-11-7-8-12-20(19)24(29)33/h4-12,18,21-22H,13-16H2,1-3H3/t18-,21-,22+,27+,28-,31?/m1/s1.

What are the key properties of 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione?

2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione has a molecular weight of 519.62 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134927019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).