2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid

C42H46N6O9 — CID 175496048

About 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid

2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 175496048) has the molecular formula C42H46N6O9 and a molecular weight of 778.86 g/mol. Its IUPAC name is 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 175496048
• Molecular Formula: C42H46N6O9
• Molecular Weight: 778.86 g/mol
• Exact Mass: 778.33
• IUPAC Name: 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1ccccc1C1=CC=CC(COc2cc(OCc3cccc(C#N)c3)c(CNC(C(=O)O)C(C)O)cc2[N+](=O)[O-])(c2nnc(CN3CCC(O)CC3)o2)C1C
• InChI: InChI=1S/C42H46N6O9/c1-26-8-4-5-11-33(26)34-12-7-15-42(27(34)2,41-46-45-38(57-41)23-47-16-13-32(50)14-17-47)25-56-37-20-36(55-24-30-10-6-9-29(18-30)21-43)31(19-35(37)48(53)54)22-44-39(28(3)49)40(51)52/h4-12,15,18-20,27-28,32,39,44,49-50H,13-14,16-17,22-25H2,1-3H3,(H,51,52)
• InChIKey: XPEMVBOAOLVLOR-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 217.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.86
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid (CID 175496048) is 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid is Cc1ccccc1C1=CC=CC(COc2cc(OCc3cccc(C#N)c3)c(CNC(C(=O)O)C(C)O)cc2[N+](=O)[O-])(c2nnc(CN3CCC(O)CC3)o2)C1C.

What is the InChIKey of 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is XPEMVBOAOLVLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O9/c1-26-8-4-5-11-33(26)34-12-7-15-42(27(34)2,41-46-45-38(57-41)23-47-16-13-32(50)14-17-47)25-56-37-20-36(55-24-30-10-6-9-29(18-30)21-43)31(19-35(37)48(53)54)22-44-39(28(3)49)40(51)52/h4-12,15,18-20,27-28,32,39,44,49-50H,13-14,16-17,22-25H2,1-3H3,(H,51,52).

What are the key properties of 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid?

2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 778.86 g/mol, XLogP of 5.22, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175496048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).