1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide

C30H39F5N4O6 — CID 10372027

About 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide

1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide (PubChem CID 10372027) has the molecular formula C30H39F5N4O6 and a molecular weight of 646.65 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide
• PubChem CID: 10372027
• Molecular Formula: C30H39F5N4O6
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.28
• IUPAC Name: 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCCC1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
• InChI: InChI=1S/C30H39F5N4O6/c1-17(2)22(24(40)29(31,32)30(33,34)35)36-26(42)21-7-5-6-12-39(21)28(44)23(18(3)4)37-25(41)19-8-10-20(11-9-19)27(43)38-13-15-45-16-14-38/h8-11,17-18,21-23H,5-7,12-16H2,1-4H3,(H,36,42)(H,37,41)/t21?,22-,23-/m0/s1
• InChIKey: ZKYHPNVSPSJNRY-KXNJDZORSA-N
• XLogP: 3.20
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	3.20
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 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide?

The IUPAC name of 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide (CID 10372027) is 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCCC1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C.

What is the InChIKey of 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide?

The InChIKey is ZKYHPNVSPSJNRY-KXNJDZORSA-N. The full InChI is InChI=1S/C30H39F5N4O6/c1-17(2)22(24(40)29(31,32)30(33,34)35)36-26(42)21-7-5-6-12-39(21)28(44)23(18(3)4)37-25(41)19-8-10-20(11-9-19)27(43)38-13-15-45-16-14-38/h8-11,17-18,21-23H,5-7,12-16H2,1-4H3,(H,36,42)(H,37,41)/t21?,22-,23-/m0/s1.

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

1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide has a molecular weight of 646.65 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 10372027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).