2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H33Cl2N3O4 — CID 133150982

About 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133150982) has the molecular formula C30H33Cl2N3O4 and a molecular weight of 570.52 g/mol. Its IUPAC name is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133150982
• Molecular Formula: C30H33Cl2N3O4
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C30H33Cl2N3O4/c1-19(2)33-28(37)26(17-20-8-4-3-5-9-20)35(18-21-12-13-24(31)25(32)16-21)27(36)14-15-34-29(38)22-10-6-7-11-23(22)30(34)39/h3-9,12-13,16,19,22-23,26H,10-11,14-15,17-18H2,1-2H3,(H,33,37)/t22-,23+,26?
• InChIKey: FPJXRBVLUIEDKG-XZQOPNAISA-N
• XLogP: 4.80
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	4.80
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 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133150982) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.

What is the InChIKey of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is FPJXRBVLUIEDKG-XZQOPNAISA-N. The full InChI is InChI=1S/C30H33Cl2N3O4/c1-19(2)33-28(37)26(17-20-8-4-3-5-9-20)35(18-21-12-13-24(31)25(32)16-21)27(36)14-15-34-29(38)22-10-6-7-11-23(22)30(34)39/h3-9,12-13,16,19,22-23,26H,10-11,14-15,17-18H2,1-2H3,(H,33,37)/t22-,23+,26?.

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

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 570.52 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133150982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).