[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C22H31FN6O5 — CID 135315657

About [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 135315657) has the molecular formula C22H31FN6O5 and a molecular weight of 478.53 g/mol. Its IUPAC name is [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 135315657
• Molecular Formula: C22H31FN6O5
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.23
• IUPAC Name: [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• SMILES: NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)O)C(=O)CF
• InChI: InChI=1S/C22H31FN6O5/c23-13-18(30)15(8-4-10-26-21(24)25)27-19(31)17-9-5-11-29(17)20(32)16(28-22(33)34)12-14-6-2-1-3-7-14/h1-3,6-7,15-17,28H,4-5,8-13H2,(H,27,31)(H,33,34)(H4,24,25,26)
• InChIKey: FLMCOGCNDXAKKD-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 180.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 135315657) is [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)O)C(=O)CF.

What is the InChIKey of [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is FLMCOGCNDXAKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6O5/c23-13-18(30)15(8-4-10-26-21(24)25)27-19(31)17-9-5-11-29(17)20(32)16(28-22(33)34)12-14-6-2-1-3-7-14/h1-3,6-7,15-17,28H,4-5,8-13H2,(H,27,31)(H,33,34)(H4,24,25,26).

What are the key properties of [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 478.53 g/mol, XLogP of -0.07, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 135315657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).