(4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate

C29H33N5O6S — CID 67630161

About (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67630161) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
• PubChem CID: 67630161
• Molecular Formula: C29H33N5O6S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.22
• IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CS[C@@]2(n3ccnc3)C[C@@H](C(=O)N3CCCCC3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1
• InChI: InChI=1S/C29H33N5O6S/c1-39-25-11-7-23(8-12-25)19-41-29(32-16-13-30-21-32)17-26(27(35)31-14-3-2-4-15-31)33(20-29)28(36)40-18-22-5-9-24(10-6-22)34(37)38/h5-13,16,21,26H,2-4,14-15,17-20H2,1H3/t26-,29-/m0/s1
• InChIKey: HFMJERYFOZQGQM-WNJJXGMVSA-N
• XLogP: 4.81
• TPSA: 120.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 67630161) is (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate is COc1ccc(CS[C@@]2(n3ccnc3)C[C@@H](C(=O)N3CCCCC3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1.

What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?

The InChIKey is HFMJERYFOZQGQM-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-39-25-11-7-23(8-12-25)19-41-29(32-16-13-30-21-32)17-26(27(35)31-14-3-2-4-15-31)33(20-29)28(36)40-18-22-5-9-24(10-6-22)34(37)38/h5-13,16,21,26H,2-4,14-15,17-20H2,1H3/t26-,29-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 579.68 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67630161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).