(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

C24H35FN6O4 — CID 135315127

About (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 135315127) has the molecular formula C24H35FN6O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 135315127
• Molecular Formula: C24H35FN6O4
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.27
• IUPAC Name: (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C24H35FN6O4/c1-15(2)20(30-21(33)16-8-4-3-5-9-16)23(35)31-13-7-11-18(31)22(34)29-17(19(32)14-25)10-6-12-28-24(26)27/h3-5,8-9,15,17-18,20H,6-7,10-14H2,1-2H3,(H,29,34)(H,30,33)(H4,26,27,28)/t17?,18-,20?/m0/s1
• InChIKey: SPARKPSGLQLGLM-FDYSRKEFSA-N
• XLogP: 0.51
• TPSA: 159.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
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 (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 135315127) is (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)CF.

What is the InChIKey of (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is SPARKPSGLQLGLM-FDYSRKEFSA-N. The full InChI is InChI=1S/C24H35FN6O4/c1-15(2)20(30-21(33)16-8-4-3-5-9-16)23(35)31-13-7-11-18(31)22(34)29-17(19(32)14-25)10-6-12-28-24(26)27/h3-5,8-9,15,17-18,20H,6-7,10-14H2,1-2H3,(H,29,34)(H,30,33)(H4,26,27,28)/t17?,18-,20?/m0/s1.

What are the key properties of (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 0.51, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135315127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).