(4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate

C44H51N6O18PS — CID 88672106

About (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate (PubChem CID 88672106) has the molecular formula C44H51N6O18PS and a molecular weight of 1014.96 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate
• PubChem CID: 88672106
• Molecular Formula: C44H51N6O18PS
• Molecular Weight: 1014.96 g/mol
• Exact Mass: 1014.27
• IUPAC Name: (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate
• SMILES: CCOP(OCC)(OCC)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C1CC(=O)SC1CCN(C(C)=NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C44H51N6O18PS/c1-6-65-69(66-7-2,67-8-3)41(42(53)62-25-30-9-15-33(16-10-30)48(56)57)47-37(39(40(47)52)28(4)68-44(55)64-27-32-13-19-35(20-14-32)50(60)61)23-38(51)70-36-21-22-46(24-36)29(5)45-43(54)63-26-31-11-17-34(18-12-31)49(58)59/h9-20,28,36-37,39H,6-8,21-27H2,1-5H3
• InChIKey: FTRZYHTVFFFVBK-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 298.22 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.96
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate (CID 88672106) is (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate is CCOP(OCC)(OCC)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C1CC(=O)SC1CCN(C(C)=NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

The InChIKey is FTRZYHTVFFFVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N6O18PS/c1-6-65-69(66-7-2,67-8-3)41(42(53)62-25-30-9-15-33(16-10-30)48(56)57)47-37(39(40(47)52)28(4)68-44(55)64-27-32-13-19-35(20-14-32)50(60)61)23-38(51)70-36-21-22-46(24-36)29(5)45-43(54)63-26-31-11-17-34(18-12-31)49(58)59/h9-20,28,36-37,39H,6-8,21-27H2,1-5H3.

What are the key properties of (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate has a molecular weight of 1014.96 g/mol, XLogP of 7.50, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[2-[2-[1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88672106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).