benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate

C28H41FN4O5 — CID 158268787

About benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate

benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate (PubChem CID 158268787) has the molecular formula C28H41FN4O5 and a molecular weight of 532.66 g/mol. Its IUPAC name is benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate
• PubChem CID: 158268787
• Molecular Formula: C28H41FN4O5
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.31
• IUPAC Name: benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate
• SMILES: CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C28H41FN4O5/c1-19(2)14-22(16-26(36)38-18-20-8-4-3-5-9-20)27(37)33-13-7-11-23(33)24(34)15-21(25(35)17-29)10-6-12-32-28(30)31/h3-5,8-9,19,21-23H,6-7,10-18H2,1-2H3,(H4,30,31,32)/t21-,22-,23+/m1/s1
• InChIKey: RLNRQMMLRDCNEA-ZLNRFVROSA-N
• XLogP: 2.94
• TPSA: 145.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
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 benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate?

The IUPAC name of benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate (CID 158268787) is benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate.

What is the SMILES notation for benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate?

The canonical SMILES for benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate is CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.

What is the InChIKey of benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate?

The InChIKey is RLNRQMMLRDCNEA-ZLNRFVROSA-N. The full InChI is InChI=1S/C28H41FN4O5/c1-19(2)14-22(16-26(36)38-18-20-8-4-3-5-9-20)27(37)33-13-7-11-23(33)24(34)15-21(25(35)17-29)10-6-12-32-28(30)31/h3-5,8-9,19,21-23H,6-7,10-18H2,1-2H3,(H4,30,31,32)/t21-,22-,23+/m1/s1.

What are the key properties of benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate?

benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate has a molecular weight of 532.66 g/mol, XLogP of 2.94, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate is sourced from PubChem (CID 158268787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).