(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate

C20H28N4O9S2 — CID 98044946

About (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 98044946) has the molecular formula C20H28N4O9S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 98044946
• Molecular Formula: C20H28N4O9S2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.13
• IUPAC Name: (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)S[C@@H]1C[C@@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C20H28N4O9S2/c1-13(25)34-17-9-16(10-23(35(21,30)31)19(27)33-20(2,3)4)22(11-17)18(26)32-12-14-5-7-15(8-6-14)24(28)29/h5-8,16-17H,9-12H2,1-4H3,(H2,21,30,31)/t16-,17+/m0/s1
• InChIKey: JECWBBGYVBPHIH-DLBZAZTESA-N
• XLogP: 2.39
• TPSA: 179.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate (CID 98044946) is (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate is CC(=O)S[C@@H]1C[C@@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is JECWBBGYVBPHIH-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28N4O9S2/c1-13(25)34-17-9-16(10-23(35(21,30)31)19(27)33-20(2,3)4)22(11-17)18(26)32-12-14-5-7-15(8-6-14)24(28)29/h5-8,16-17H,9-12H2,1-4H3,(H2,21,30,31)/t16-,17+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 98044946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).