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

C40H44N4O8 — CID 3354072

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

5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 3354072) has the molecular formula C40H44N4O8 and a molecular weight of 708.81 g/mol. Its IUPAC name is 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 3354072
• Molecular Formula: C40H44N4O8
• Molecular Weight: 708.81 g/mol
• Exact Mass: 708.32
• IUPAC Name: 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C40H44N4O8/c45-27-28-10-12-30(13-11-28)37-24-36(26-42-18-20-43(21-19-42)34-14-16-35(17-15-34)44(49)50)51-40(52-37)33-7-2-6-32(23-33)31-5-1-4-29(22-31)25-41-38(46)8-3-9-39(47)48/h1-2,4-7,10-17,22-23,36-37,40,45H,3,8-9,18-21,24-27H2,(H,41,46)(H,47,48)
• InChIKey: ZFVAJOBTGQDTGL-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 154.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.81
LogP ≤ 5	5.99
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 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 3354072) is 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC(c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is ZFVAJOBTGQDTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O8/c45-27-28-10-12-30(13-11-28)37-24-36(26-42-18-20-43(21-19-42)34-14-16-35(17-15-34)44(49)50)51-40(52-37)33-7-2-6-32(23-33)31-5-1-4-29(22-31)25-41-38(46)8-3-9-39(47)48/h1-2,4-7,10-17,22-23,36-37,40,45H,3,8-9,18-21,24-27H2,(H,41,46)(H,47,48).

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

5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 708.81 g/mol, XLogP of 5.99, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 3354072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).