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

C25H32ClN3O4 — CID 100575748

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

(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100575748) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 100575748
• Molecular Formula: C25H32ClN3O4
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.21
• IUPAC Name: (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C25H32ClN3O4/c1-3-14-27-23(31)21(4-2)29(16-17-9-11-18(26)12-10-17)22(30)13-15-28-24(32)19-7-5-6-8-20(19)25(28)33/h5-6,9-12,19-21H,3-4,7-8,13-16H2,1-2H3,(H,27,31)/t19-,20+,21-/m0/s1
• InChIKey: YXEJHSIUAJLZFY-HBMCJLEFSA-N
• XLogP: 3.31
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	3.31
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-chlorophenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 100575748) is (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.

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

The canonical SMILES for (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)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-chlorophenyl)methyl]amino]-N-propylbutanamide?

The InChIKey is YXEJHSIUAJLZFY-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-3-14-27-23(31)21(4-2)29(16-17-9-11-18(26)12-10-17)22(30)13-15-28-24(32)19-7-5-6-8-20(19)25(28)33/h5-6,9-12,19-21H,3-4,7-8,13-16H2,1-2H3,(H,27,31)/t19-,20+,21-/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-chlorophenyl)methyl]amino]-N-propylbutanamide?

(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 474.00 g/mol, XLogP of 3.31, 10 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-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100575748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).