methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate

C31H42F2N4O9 — CID 88608086

About methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate

methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate (PubChem CID 88608086) has the molecular formula C31H42F2N4O9 and a molecular weight of 652.69 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
• PubChem CID: 88608086
• Molecular Formula: C31H42F2N4O9
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.29
• IUPAC Name: methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
• SMILES: CCOC(=O)CCNC(=O)C(F)(F)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)OC)cc1)C(C)C)C(C)C
• InChI: InChI=1S/C31H42F2N4O9/c1-7-46-22(38)14-15-34-30(44)31(32,33)25(39)23(17(2)3)35-27(41)21-9-8-16-37(21)28(42)24(18(4)5)36-26(40)19-10-12-20(13-11-19)29(43)45-6/h10-13,17-18,21,23-24H,7-9,14-16H2,1-6H3,(H,34,44)(H,35,41)(H,36,40)/t21-,23?,24-/m0/s1
• InChIKey: LDDQGLPEFQFBAW-LMOFDZDWSA-N
• XLogP: 1.63
• TPSA: 177.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?

The IUPAC name of methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate (CID 88608086) is methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate.

What is the SMILES notation for methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?

The canonical SMILES for methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate is CCOC(=O)CCNC(=O)C(F)(F)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)OC)cc1)C(C)C)C(C)C.

What is the InChIKey of methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?

The InChIKey is LDDQGLPEFQFBAW-LMOFDZDWSA-N. The full InChI is InChI=1S/C31H42F2N4O9/c1-7-46-22(38)14-15-34-30(44)31(32,33)25(39)23(17(2)3)35-27(41)21-9-8-16-37(21)28(42)24(18(4)5)36-26(40)19-10-12-20(13-11-19)29(43)45-6/h10-13,17-18,21,23-24H,7-9,14-16H2,1-6H3,(H,34,44)(H,35,41)(H,36,40)/t21-,23?,24-/m0/s1.

What are the key properties of methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?

methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate has a molecular weight of 652.69 g/mol, XLogP of 1.63, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 88608086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).