(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid

C41H42N6O9 — CID 169101337

About (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid

(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 169101337) has the molecular formula C41H42N6O9 and a molecular weight of 762.82 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 169101337
• Molecular Formula: C41H42N6O9
• Molecular Weight: 762.82 g/mol
• Exact Mass: 762.30
• IUPAC Name: (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](C(=O)O)C(C)O)cc2[N+](=O)[O-])cccc1-c1cccc(-c2nnc(CN3CC[C@@H](O)C3)o2)c1C
• InChI: InChI=1S/C41H42N6O9/c1-24-29(9-5-10-32(24)33-11-6-12-34(25(33)2)40-45-44-38(56-40)21-46-14-13-31(49)20-46)23-55-37-17-36(54-22-28-8-4-7-27(15-28)18-42)30(16-35(37)47(52)53)19-43-39(26(3)48)41(50)51/h4-12,15-17,26,31,39,43,48-49H,13-14,19-23H2,1-3H3,(H,50,51)/t26?,31-,39+/m1/s1
• InChIKey: UQNYFQUODAPOFG-ZIGAGZTESA-N
• XLogP: 5.45
• TPSA: 217.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.82
LogP ≤ 5	5.45
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 (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid (CID 169101337) is (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](C(=O)O)C(C)O)cc2[N+](=O)[O-])cccc1-c1cccc(-c2nnc(CN3CC[C@@H](O)C3)o2)c1C.

What is the InChIKey of (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is UQNYFQUODAPOFG-ZIGAGZTESA-N. The full InChI is InChI=1S/C41H42N6O9/c1-24-29(9-5-10-32(24)33-11-6-12-34(25(33)2)40-45-44-38(56-40)21-46-14-13-31(49)20-46)23-55-37-17-36(54-22-28-8-4-7-27(15-28)18-42)30(16-35(37)47(52)53)19-43-39(26(3)48)41(50)51/h4-12,15-17,26,31,39,43,48-49H,13-14,19-23H2,1-3H3,(H,50,51)/t26?,31-,39+/m1/s1.

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

(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 762.82 g/mol, XLogP of 5.45, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 169101337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).