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

C34H40N4O8 — CID 6675374

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

5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6675374) has the molecular formula C34H40N4O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 6675374
• Molecular Formula: C34H40N4O8
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.28
• IUPAC Name: 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=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/C34H40N4O8/c39-23-25-6-8-26(9-7-25)31-20-30(22-36-16-18-37(19-17-36)28-12-14-29(15-13-28)38(43)44)45-34(46-31)27-10-4-24(5-11-27)21-35-32(40)2-1-3-33(41)42/h4-15,30-31,34,39H,1-3,16-23H2,(H,35,40)(H,41,42)/t30-,31+,34+/m1/s1
• InChIKey: XCNRHCXZJCYEPQ-JGBIIJINSA-N
• XLogP: 4.33
• TPSA: 154.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.33
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-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (CID 6675374) is 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=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 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?

The InChIKey is XCNRHCXZJCYEPQ-JGBIIJINSA-N. The full InChI is InChI=1S/C34H40N4O8/c39-23-25-6-8-26(9-7-25)31-20-30(22-36-16-18-37(19-17-36)28-12-14-29(15-13-28)38(43)44)45-34(46-31)27-10-4-24(5-11-27)21-35-32(40)2-1-3-33(41)42/h4-15,30-31,34,39H,1-3,16-23H2,(H,35,40)(H,41,42)/t30-,31+,34+/m1/s1.

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

5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 632.71 g/mol, XLogP of 4.33, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6675374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).