[(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C25H27N5O6 — CID 126646856

About [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 126646856) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 126646856
• Molecular Formula: C25H27N5O6
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.20
• IUPAC Name: [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)[C@H](NC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc([N+](=O)[O-])c(Oc3ccccc3)c2)[nH]1
• InChI: InChI=1S/C25H27N5O6/c1-15(2)22(28-25(32)33)24(31)29-12-6-9-20(29)23-26-14-18(27-23)16-10-11-19(30(34)35)21(13-16)36-17-7-4-3-5-8-17/h3-5,7-8,10-11,13-15,20,22,28H,6,9,12H2,1-2H3,(H,26,27)(H,32,33)/t20?,22-/m0/s1
• InChIKey: KCWFTGWJCNPGGH-IAXKEJLGSA-N
• XLogP: 4.73
• TPSA: 150.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 126646856) is [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc([N+](=O)[O-])c(Oc3ccccc3)c2)[nH]1.

What is the InChIKey of [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is KCWFTGWJCNPGGH-IAXKEJLGSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-15(2)22(28-25(32)33)24(31)29-12-6-9-20(29)23-26-14-18(27-23)16-10-11-19(30(34)35)21(13-16)36-17-7-4-3-5-8-17/h3-5,7-8,10-11,13-15,20,22,28H,6,9,12H2,1-2H3,(H,26,27)(H,32,33)/t20?,22-/m0/s1.

What are the key properties of [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

[(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 493.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-[2-[5-(4-nitro-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 126646856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).