2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide

C46H60ClN3O7 — CID 22085941

About 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide

2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 22085941) has the molecular formula C46H60ClN3O7 and a molecular weight of 802.45 g/mol. Its IUPAC name is 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 22085941
• Molecular Formula: C46H60ClN3O7
• Molecular Weight: 802.45 g/mol
• Exact Mass: 801.41
• IUPAC Name: 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
• SMILES: CCOC1C(=O)C(C(C(=O)Nc2cc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)ccc2Cl)C(=O)C(C)(C)C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C46H60ClN3O7/c1-12-34(57-35-24-21-29(45(8,9)13-2)25-31(35)46(10,11)14-3)40(53)48-30-22-23-32(47)33(26-30)49-41(54)37(39(52)44(5,6)7)36-38(51)43(56-15-4)50(42(36)55)27-28-19-17-16-18-20-28/h16-26,34,36-37,43H,12-15,27H2,1-11H3,(H,48,53)(H,49,54)
• InChIKey: RBHPILQINZJUJA-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.45
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide (CID 22085941) is 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide is CCOC1C(=O)C(C(C(=O)Nc2cc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)ccc2Cl)C(=O)C(C)(C)C)C(=O)N1Cc1ccccc1.

What is the InChIKey of 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide?

The InChIKey is RBHPILQINZJUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60ClN3O7/c1-12-34(57-35-24-21-29(45(8,9)13-2)25-31(35)46(10,11)14-3)40(53)48-30-22-23-32(47)33(26-30)49-41(54)37(39(52)44(5,6)7)36-38(51)43(56-15-4)50(42(36)55)27-28-19-17-16-18-20-28/h16-26,34,36-37,43H,12-15,27H2,1-11H3,(H,48,53)(H,49,54).

What are the key properties of 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide?

2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 802.45 g/mol, XLogP of 9.27, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 22085941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).