(4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate

C28H35N5O8S — CID 67585301

About (4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67585301) has the molecular formula C28H35N5O8S and a molecular weight of 601.68 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
• PubChem CID: 67585301
• Molecular Formula: C28H35N5O8S
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.22
• IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CS[C@]2(CCOC(N)=O)C[C@@H](C(=O)N3CCNCC3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1
• InChI: InChI=1S/C28H35N5O8S/c1-39-23-8-4-21(5-9-23)18-42-28(10-15-40-26(29)35)16-24(25(34)31-13-11-30-12-14-31)32(19-28)27(36)41-17-20-2-6-22(7-3-20)33(37)38/h2-9,24,30H,10-19H2,1H3,(H2,29,35)/t24-,28+/m0/s1
• InChIKey: WJWXTOKACZAEID-RBJSKKJNSA-N
• XLogP: 2.90
• TPSA: 166.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate (CID 67585301) is (4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate is COc1ccc(CS[C@]2(CCOC(N)=O)C[C@@H](C(=O)N3CCNCC3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1.

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

The InChIKey is WJWXTOKACZAEID-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H35N5O8S/c1-39-23-8-4-21(5-9-23)18-42-28(10-15-40-26(29)35)16-24(25(34)31-13-11-30-12-14-31)32(19-28)27(36)41-17-20-2-6-22(7-3-20)33(37)38/h2-9,24,30H,10-19H2,1H3,(H2,29,35)/t24-,28+/m0/s1.

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

(4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 601.68 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67585301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).