(4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate

C44H53N6O18PS — CID 88672066

About (4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate (PubChem CID 88672066) has the molecular formula C44H53N6O18PS and a molecular weight of 1016.97 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]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-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate
• PubChem CID: 88672066
• Molecular Formula: C44H53N6O18PS
• Molecular Weight: 1016.97 g/mol
• Exact Mass: 1016.29
• IUPAC Name: (4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]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)SCCCC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C)C
• InChI: InChI=1S/C44H53N6O18PS/c1-7-65-69(66-8-2,67-9-3)41(42(53)62-26-30-12-18-33(19-13-30)48(56)57)47-36(39(40(47)52)29(4)68-44(55)64-28-32-16-22-35(23-17-32)50(60)61)25-38(51)70-24-10-11-37(46(5)6)45-43(54)63-27-31-14-20-34(21-15-31)49(58)59/h12-23,29,36,39H,7-11,24-28H2,1-6H3
• InChIKey: IQQJZJPKJYYJCV-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 298.22 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.97
LogP ≤ 5	7.75
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]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-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate (CID 88672066) is (4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]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-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]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-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]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)SCCCC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C)C.

What is the InChIKey of (4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

The InChIKey is IQQJZJPKJYYJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N6O18PS/c1-7-65-69(66-8-2,67-9-3)41(42(53)62-26-30-12-18-33(19-13-30)48(56)57)47-36(39(40(47)52)29(4)68-44(55)64-28-32-16-22-35(23-17-32)50(60)61)25-38(51)70-24-10-11-37(46(5)6)45-43(54)63-27-31-14-20-34(21-15-31)49(58)59/h12-23,29,36,39H,7-11,24-28H2,1-6H3.

What are the key properties of (4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[2-[2-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate has a molecular weight of 1016.97 g/mol, XLogP of 7.75, 25 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-[4-(dimethylamino)-4-[(4-nitrophenyl)methoxycarbonylimino]butyl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88672066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).