[1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate

C31H39F5N4O8 — CID 20622285

About [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate

[1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 20622285) has the molecular formula C31H39F5N4O8 and a molecular weight of 690.66 g/mol. Its IUPAC name is [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 20622285
• Molecular Formula: C31H39F5N4O8
• Molecular Weight: 690.66 g/mol
• Exact Mass: 690.27
• IUPAC Name: [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)OC1CC(C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C)N(C(=O)C(NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C(C)C)C1
• InChI: InChI=1S/C31H39F5N4O8/c1-16(2)23(25(42)30(32,33)31(34,35)36)37-27(44)22-14-21(48-18(5)41)15-40(22)29(46)24(17(3)4)38-26(43)19-6-8-20(9-7-19)28(45)39-10-12-47-13-11-39/h6-9,16-17,21-24H,10-15H2,1-5H3,(H,37,44)(H,38,43)
• InChIKey: JHIFJZHGTKSYNZ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.66
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate (CID 20622285) is [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)OC1CC(C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C)N(C(=O)C(NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C(C)C)C1.

What is the InChIKey of [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate?

The InChIKey is JHIFJZHGTKSYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5N4O8/c1-16(2)23(25(42)30(32,33)31(34,35)36)37-27(44)22-14-21(48-18(5)41)15-40(22)29(46)24(17(3)4)38-26(43)19-6-8-20(9-7-19)28(45)39-10-12-47-13-11-39/h6-9,16-17,21-24H,10-15H2,1-5H3,(H,37,44)(H,38,43).

What are the key properties of [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate?

[1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 690.66 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-5-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 20622285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).