4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid

C40H44N4O8 — CID 4179782

About 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid

4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 4179782) has the molecular formula C40H44N4O8 and a molecular weight of 708.81 g/mol. Its IUPAC name is 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 4179782
• Molecular Formula: C40H44N4O8
• Molecular Weight: 708.81 g/mol
• Exact Mass: 708.32
• IUPAC Name: 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: CC1C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)OC(c2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C40H44N4O8/c1-27-36(25-42-19-21-43(22-20-42)34-13-15-35(16-14-34)44(49)50)51-40(52-39(27)31-7-5-28(26-45)6-8-31)32-11-9-30(10-12-32)33-4-2-3-29(23-33)24-41-37(46)17-18-38(47)48/h2-16,23,27,36,39-40,45H,17-22,24-26H2,1H3,(H,41,46)(H,47,48)
• InChIKey: NMCABSRYZKEHQD-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 154.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.81
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (CID 4179782) is 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is CC1C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)OC(c2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

The InChIKey is NMCABSRYZKEHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O8/c1-27-36(25-42-19-21-43(22-20-42)34-13-15-35(16-14-34)44(49)50)51-40(52-39(27)31-7-5-28(26-45)6-8-31)32-11-9-30(10-12-32)33-4-2-3-29(23-33)24-41-37(46)17-18-38(47)48/h2-16,23,27,36,39-40,45H,17-22,24-26H2,1H3,(H,41,46)(H,47,48).

What are the key properties of 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 708.81 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 4179782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).