4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide

C26H31F5N4O6 — CID 10698640

About 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide

4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide (PubChem CID 10698640) has the molecular formula C26H31F5N4O6 and a molecular weight of 590.55 g/mol. Its IUPAC name is 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide
• PubChem CID: 10698640
• Molecular Formula: C26H31F5N4O6
• Molecular Weight: 590.55 g/mol
• Exact Mass: 590.22
• IUPAC Name: 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide
• SMILES: CC(C)C(NC(=O)[C@H](C)N1CC[C@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1=O)C(=O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C26H31F5N4O6/c1-14(2)19(20(36)25(27,28)26(29,30)31)33-21(37)15(3)35-9-8-18(24(35)40)32-22(38)16-4-6-17(7-5-16)23(39)34-10-12-41-13-11-34/h4-7,14-15,18-19H,8-13H2,1-3H3,(H,32,38)(H,33,37)/t15-,18-,19?/m0/s1
• InChIKey: JXJUNYQWXLGQAV-SIYBWXAISA-N
• XLogP: 1.79
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide (CID 10698640) is 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide is CC(C)C(NC(=O)[C@H](C)N1CC[C@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1=O)C(=O)C(F)(F)C(F)(F)F.

What is the InChIKey of 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide?

The InChIKey is JXJUNYQWXLGQAV-SIYBWXAISA-N. The full InChI is InChI=1S/C26H31F5N4O6/c1-14(2)19(20(36)25(27,28)26(29,30)31)33-21(37)15(3)35-9-8-18(24(35)40)32-22(38)16-4-6-17(7-5-16)23(39)34-10-12-41-13-11-34/h4-7,14-15,18-19H,8-13H2,1-3H3,(H,32,38)(H,33,37)/t15-,18-,19?/m0/s1.

What are the key properties of 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide?

4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 590.55 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(morpholine-4-carbonyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 10698640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).