(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide

C22H26BrN3O4 — CID 100652977

About (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide

(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100652977) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
• PubChem CID: 100652977
• Molecular Formula: C22H26BrN3O4
• Molecular Weight: 476.37 g/mol
• Exact Mass: 475.11
• IUPAC Name: (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C22H26BrN3O4/c1-14(20(28)24-2)26(13-15-7-9-16(23)10-8-15)19(27)11-12-25-21(29)17-5-3-4-6-18(17)22(25)30/h3-4,7-10,14,17-18H,5-6,11-13H2,1-2H3,(H,24,28)/t14-,17-,18+/m0/s1
• InChIKey: POALHZNEKPSVHR-JCGIZDLHSA-N
• XLogP: 2.25
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.37
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?

The IUPAC name of (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (CID 100652977) is (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?

The canonical SMILES for (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.

What is the InChIKey of (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?

The InChIKey is POALHZNEKPSVHR-JCGIZDLHSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-14(20(28)24-2)26(13-15-7-9-16(23)10-8-15)19(27)11-12-25-21(29)17-5-3-4-6-18(17)22(25)30/h3-4,7-10,14,17-18H,5-6,11-13H2,1-2H3,(H,24,28)/t14-,17-,18+/m0/s1.

What are the key properties of (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?

(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 476.37 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100652977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).