2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine

C26H36BrFN4O4 — CID 157482634

About 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine

2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine (PubChem CID 157482634) has the molecular formula C26H36BrFN4O4 and a molecular weight of 567.50 g/mol. Its IUPAC name is 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
• PubChem CID: 157482634
• Molecular Formula: C26H36BrFN4O4
• Molecular Weight: 567.50 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
• SMILES: CC(C)[C@H](CC(=O)c1cccc(Br)c1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C26H36BrFN4O4/c1-16(2)20(14-22(33)17-6-3-8-19(27)12-17)25(36)32-11-5-9-21(32)23(34)13-18(24(35)15-28)7-4-10-31-26(29)30/h3,6,8,12,16,18,20-21H,4-5,7,9-11,13-15H2,1-2H3,(H4,29,30,31)/t18-,20+,21+/m1/s1
• InChIKey: BWIJPBFPUJNULT-GIVPXCGWSA-N
• XLogP: 3.45
• TPSA: 135.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?

The IUPAC name of 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine (CID 157482634) is 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine.

What is the SMILES notation for 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?

The canonical SMILES for 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine is CC(C)[C@H](CC(=O)c1cccc(Br)c1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.

What is the InChIKey of 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?

The InChIKey is BWIJPBFPUJNULT-GIVPXCGWSA-N. The full InChI is InChI=1S/C26H36BrFN4O4/c1-16(2)20(14-22(33)17-6-3-8-19(27)12-17)25(36)32-11-5-9-21(32)23(34)13-18(24(35)15-28)7-4-10-31-26(29)30/h3,6,8,12,16,18,20-21H,4-5,7,9-11,13-15H2,1-2H3,(H4,29,30,31)/t18-,20+,21+/m1/s1.

What are the key properties of 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?

2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine has a molecular weight of 567.50 g/mol, XLogP of 3.45, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine is sourced from PubChem (CID 157482634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).