4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide

C46H50ClN6O6PS — CID 153286590

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide (PubChem CID 153286590) has the molecular formula C46H50ClN6O6PS and a molecular weight of 881.44 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide
• PubChem CID: 153286590
• Molecular Formula: C46H50ClN6O6PS
• Molecular Weight: 881.44 g/mol
• Exact Mass: 880.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide
• SMILES: O=C(NP1(=O)OCCc2cc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])cc21)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C46H50ClN6O6PS/c47-38-14-10-34(11-15-38)42-9-5-4-6-37(42)32-51-21-23-52(24-22-51)40-16-12-35(13-17-40)46(54)49-60(57)45-31-44(53(55)56)43(30-36(45)19-27-59-60)48-39(18-20-50-25-28-58-29-26-50)33-61-41-7-2-1-3-8-41/h1-17,30-31,39,48H,18-29,32-33H2,(H,49,54,57)/t39-,60?/m1/s1
• InChIKey: CMBNCDXVCDDVSS-UPZFEFNKSA-N
• XLogP: 8.35
• TPSA: 129.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.44
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide (CID 153286590) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide is O=C(NP1(=O)OCCc2cc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])cc21)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide?

The InChIKey is CMBNCDXVCDDVSS-UPZFEFNKSA-N. The full InChI is InChI=1S/C46H50ClN6O6PS/c47-38-14-10-34(11-15-38)42-9-5-4-6-37(42)32-51-21-23-52(24-22-51)40-16-12-35(13-17-40)46(54)49-60(57)45-31-44(53(55)56)43(30-36(45)19-27-59-60)48-39(18-20-50-25-28-58-29-26-50)33-61-41-7-2-1-3-8-41/h1-17,30-31,39,48H,18-29,32-33H2,(H,49,54,57)/t39-,60?/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide has a molecular weight of 881.44 g/mol, XLogP of 8.35, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[6-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-7-nitro-1-oxo-3,4-dihydro-2,1λ5-benzoxaphosphinin-1-yl]benzamide is sourced from PubChem (CID 153286590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).