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

C20H28FN7O5 — CID 135315281

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

[2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid (PubChem CID 135315281) has the molecular formula C20H28FN7O5 and a molecular weight of 465.49 g/mol. Its IUPAC name is [2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid
• PubChem CID: 135315281
• Molecular Formula: C20H28FN7O5
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.21
• IUPAC Name: [2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid
• SMILES: NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)O)c1cccnc1)C(=O)CF
• InChI: InChI=1S/C20H28FN7O5/c21-10-15(29)13(5-2-8-25-19(22)23)26-17(30)14-6-3-9-28(14)18(31)16(27-20(32)33)12-4-1-7-24-11-12/h1,4,7,11,13-14,16,27H,2-3,5-6,8-10H2,(H,26,30)(H,32,33)(H4,22,23,25)/t13?,14-,16?/m0/s1
• InChIKey: XJRJBWFWSLKZAY-BBBYJDLNSA-N
• XLogP: -0.54
• TPSA: 193.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 [2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid?

The IUPAC name of [2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid (CID 135315281) is [2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid.

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

The canonical SMILES for [2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid is NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)O)c1cccnc1)C(=O)CF.

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

The InChIKey is XJRJBWFWSLKZAY-BBBYJDLNSA-N. The full InChI is InChI=1S/C20H28FN7O5/c21-10-15(29)13(5-2-8-25-19(22)23)26-17(30)14-6-3-9-28(14)18(31)16(27-20(32)33)12-4-1-7-24-11-12/h1,4,7,11,13-14,16,27H,2-3,5-6,8-10H2,(H,26,30)(H,32,33)(H4,22,23,25)/t13?,14-,16?/m0/s1.

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

[2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid has a molecular weight of 465.49 g/mol, XLogP of -0.54, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid is sourced from PubChem (CID 135315281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).