(4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate

C46H55N6O18PS — CID 88672824

About (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate

(4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate (PubChem CID 88672824) has the molecular formula C46H55N6O18PS and a molecular weight of 1043.01 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate
• PubChem CID: 88672824
• Molecular Formula: C46H55N6O18PS
• Molecular Weight: 1043.01 g/mol
• Exact Mass: 1042.30
• IUPAC Name: (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate
• SMILES: CC(C)OP(OC(C)C)(OC(C)C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C1CC(=O)SC1CCN(C=NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C46H55N6O18PS/c1-28(2)68-71(69-29(3)4,70-30(5)6)43(44(55)64-24-32-8-14-35(15-9-32)50(58)59)49-39(41(42(49)54)31(7)67-46(57)66-26-34-12-18-37(19-13-34)52(62)63)22-40(53)72-38-20-21-48(23-38)27-47-45(56)65-25-33-10-16-36(17-11-33)51(60)61/h8-19,27-31,38-39,41H,20-26H2,1-7H3
• InChIKey: CCNLQJYVHWGHAL-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 298.22 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.01
LogP ≤ 5	8.28
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-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate (CID 88672824) is (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate is CC(C)OP(OC(C)C)(OC(C)C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C1CC(=O)SC1CCN(C=NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate?

The InChIKey is CCNLQJYVHWGHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N6O18PS/c1-28(2)68-71(69-29(3)4,70-30(5)6)43(44(55)64-24-32-8-14-35(15-9-32)50(58)59)49-39(41(42(49)54)31(7)67-46(57)66-26-34-12-18-37(19-13-34)52(62)63)22-40(53)72-38-20-21-48(23-38)27-47-45(56)65-25-33-10-16-36(17-11-33)51(60)61/h8-19,27-31,38-39,41H,20-26H2,1-7H3.

What are the key properties of (4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate?

(4-nitrophenyl)methyl 2-[2-[2-[1-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate has a molecular weight of 1043.01 g/mol, XLogP of 8.28, 23 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-[(4-nitrophenyl)methoxycarbonyliminomethyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate is sourced from PubChem (CID 88672824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).