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

C25H34BrFN4O4 — CID 160900760

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

2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine (PubChem CID 160900760) has the molecular formula C25H34BrFN4O4 and a molecular weight of 553.47 g/mol. Its IUPAC name is 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
• PubChem CID: 160900760
• Molecular Formula: C25H34BrFN4O4
• Molecular Weight: 553.47 g/mol
• Exact Mass: 552.17
• IUPAC Name: 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
• SMILES: CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C25H34BrFN4O4/c1-15(2)19(13-21(32)16-5-7-18(26)8-6-16)24(35)31-11-9-20(31)22(33)12-17(23(34)14-27)4-3-10-30-25(28)29/h5-8,15,17,19-20H,3-4,9-14H2,1-2H3,(H4,28,29,30)/t17-,19+,20+/m1/s1
• InChIKey: UQGNBZUQAPUUIR-HOJAQTOUSA-N
• XLogP: 3.06
• TPSA: 135.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	3.06
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-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?

The IUPAC name of 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine (CID 160900760) is 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine.

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

The canonical SMILES for 2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine is CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CC[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-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?

The InChIKey is UQGNBZUQAPUUIR-HOJAQTOUSA-N. The full InChI is InChI=1S/C25H34BrFN4O4/c1-15(2)19(13-21(32)16-5-7-18(26)8-6-16)24(35)31-11-9-20(31)22(33)12-17(23(34)14-27)4-3-10-30-25(28)29/h5-8,15,17,19-20H,3-4,9-14H2,1-2H3,(H4,28,29,30)/t17-,19+,20+/m1/s1.

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

2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine has a molecular weight of 553.47 g/mol, XLogP of 3.06, 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-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine is sourced from PubChem (CID 160900760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).