[(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C32H38N2O9 — CID 137426318

About [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 137426318) has the molecular formula C32H38N2O9 and a molecular weight of 594.66 g/mol. Its IUPAC name is [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 137426318
• Molecular Formula: C32H38N2O9
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.26
• IUPAC Name: [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccc(C)c(C(c2cc(OC)ccc2C)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2OCOC(C)=O)c1
• InChI: InChI=1S/C32H38N2O9/c1-18-9-11-23(38-6)15-25(18)28(26-16-24(39-7)12-10-19(26)2)21(4)43-32(37)20(3)34-31(36)29-30(42-17-41-22(5)35)27(40-8)13-14-33-29/h9-16,20-21,28H,17H2,1-8H3,(H,34,36)/t20-,21-/m0/s1
• InChIKey: NJJZDUDDZOHNHH-SFTDATJTSA-N
• XLogP: 4.51
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 137426318) is [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccc(C)c(C(c2cc(OC)ccc2C)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2OCOC(C)=O)c1.

What is the InChIKey of [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is NJJZDUDDZOHNHH-SFTDATJTSA-N. The full InChI is InChI=1S/C32H38N2O9/c1-18-9-11-23(38-6)15-25(18)28(26-16-24(39-7)12-10-19(26)2)21(4)43-32(37)20(3)34-31(36)29-30(42-17-41-22(5)35)27(40-8)13-14-33-29/h9-16,20-21,28H,17H2,1-8H3,(H,34,36)/t20-,21-/m0/s1.

What are the key properties of [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 594.66 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 137426318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).