(2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide

C30H26N2O4S — CID 99130133

About (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide

(2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide (PubChem CID 99130133) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide
• PubChem CID: 99130133
• Molecular Formula: C30H26N2O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.16
• IUPAC Name: (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide
• SMILES: CC(=O)c1ccc(NC(=O)[C@H](Sc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H26N2O4S/c1-19(33)20-11-13-22(14-12-20)31-28(34)27(21-7-3-2-4-8-21)37-24-17-15-23(16-18-24)32-29(35)25-9-5-6-10-26(25)30(32)36/h2-8,11-18,25-27H,9-10H2,1H3,(H,31,34)/t25-,26+,27-/m1/s1
• InChIKey: MNUKWRJGTQDSSK-KWXIBIRDSA-N
• XLogP: 5.82
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide?

The IUPAC name of (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide (CID 99130133) is (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide.

What is the SMILES notation for (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide?

The canonical SMILES for (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide is CC(=O)c1ccc(NC(=O)[C@H](Sc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c2ccccc2)cc1.

What is the InChIKey of (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide?

The InChIKey is MNUKWRJGTQDSSK-KWXIBIRDSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-19(33)20-11-13-22(14-12-20)31-28(34)27(21-7-3-2-4-8-21)37-24-17-15-23(16-18-24)32-29(35)25-9-5-6-10-26(25)30(32)36/h2-8,11-18,25-27H,9-10H2,1H3,(H,31,34)/t25-,26+,27-/m1/s1.

What are the key properties of (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide?

(2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide has a molecular weight of 510.62 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-acetylphenyl)-2-phenylacetamide is sourced from PubChem (CID 99130133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).