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

C33H38N4O8 — CID 6697774

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

4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 6697774) has the molecular formula C33H38N4O8 and a molecular weight of 618.69 g/mol. Its IUPAC name is 4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 6697774
• Molecular Formula: C33H38N4O8
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.27
• IUPAC Name: 4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H38N4O8/c38-22-24-3-5-25(6-4-24)30-19-29(21-35-15-17-36(18-16-35)27-9-11-28(12-10-27)37(42)43)44-33(45-30)26-7-1-23(2-8-26)20-34-31(39)13-14-32(40)41/h1-12,29-30,33,38H,13-22H2,(H,34,39)(H,40,41)/t29-,30+,33+/m0/s1
• InChIKey: CFNHXAWFTXHHKK-AARCXHMLSA-N
• XLogP: 3.94
• TPSA: 154.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	3.94
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-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (CID 6697774) is 4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is CFNHXAWFTXHHKK-AARCXHMLSA-N. The full InChI is InChI=1S/C33H38N4O8/c38-22-24-3-5-25(6-4-24)30-19-29(21-35-15-17-36(18-16-35)27-9-11-28(12-10-27)37(42)43)44-33(45-30)26-7-1-23(2-8-26)20-34-31(39)13-14-32(40)41/h1-12,29-30,33,38H,13-22H2,(H,34,39)(H,40,41)/t29-,30+,33+/m0/s1.

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

4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 618.69 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 6697774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).