(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C26H26N4O9S — CID 22168594

About (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 22168594) has the molecular formula C26H26N4O9S and a molecular weight of 570.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 22168594
• Molecular Formula: C26H26N4O9S
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.14
• IUPAC Name: (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
• SMILES: C=CCOC(=O)c1cc(NC(=O)C2CC(SC(C)=O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(C(N)=O)c1
• InChI: InChI=1S/C26H26N4O9S/c1-3-8-38-25(34)18-9-17(23(27)32)10-19(11-18)28-24(33)22-12-21(40-15(2)31)13-29(22)26(35)39-14-16-4-6-20(7-5-16)30(36)37/h3-7,9-11,21-22H,1,8,12-14H2,2H3,(H2,27,32)(H,28,33)
• InChIKey: QXBILQXOJUQFMO-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 188.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 22168594) is (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is C=CCOC(=O)c1cc(NC(=O)C2CC(SC(C)=O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(C(N)=O)c1.

What is the InChIKey of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is QXBILQXOJUQFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O9S/c1-3-8-38-25(34)18-9-17(23(27)32)10-19(11-18)28-24(33)22-12-21(40-15(2)31)13-29(22)26(35)39-14-16-4-6-20(7-5-16)30(36)37/h3-7,9-11,21-22H,1,8,12-14H2,2H3,(H2,27,32)(H,28,33).

What are the key properties of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 570.58 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[(3-carbamoyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22168594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).