N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide

C24H31FN4O5 — CID 166537837

About N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide

N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide (PubChem CID 166537837) has the molecular formula C24H31FN4O5 and a molecular weight of 474.53 g/mol. Its IUPAC name is N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide
• PubChem CID: 166537837
• Molecular Formula: C24H31FN4O5
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.23
• IUPAC Name: N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide
• SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H31FN4O5/c25-18-8-4-5-9-19(18)28-23(33)24(34)29-20(12-15-6-2-1-3-7-15)22(32)27-17(14-30)13-16-10-11-26-21(16)31/h4-5,8-9,14-17,20H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)/t16-,17-,20-/m0/s1
• InChIKey: YFKHDFUWKALWDD-ZWOKBUDYSA-N
• XLogP: 1.43
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide?

The IUPAC name of N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide (CID 166537837) is N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide.

What is the SMILES notation for N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide?

The canonical SMILES for N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)Nc1ccccc1F.

What is the InChIKey of N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide?

The InChIKey is YFKHDFUWKALWDD-ZWOKBUDYSA-N. The full InChI is InChI=1S/C24H31FN4O5/c25-18-8-4-5-9-19(18)28-23(33)24(34)29-20(12-15-6-2-1-3-7-15)22(32)27-17(14-30)13-16-10-11-26-21(16)31/h4-5,8-9,14-17,20H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)/t16-,17-,20-/m0/s1.

What are the key properties of N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide?

N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide has a molecular weight of 474.53 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-N-(2-fluorophenyl)oxamide is sourced from PubChem (CID 166537837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).