[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate

C49H56N4O9S2 — CID 163750777

About [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate

[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 163750777) has the molecular formula C49H56N4O9S2 and a molecular weight of 909.14 g/mol. Its IUPAC name is [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate
• PubChem CID: 163750777
• Molecular Formula: C49H56N4O9S2
• Molecular Weight: 909.14 g/mol
• Exact Mass: 908.35
• IUPAC Name: [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate
• SMILES: CCCC(=O)C[C@H](COc1ccc(CC2(C)SC(=O)NC2=O)cc1)c1ccc(CCN2C(=O)SC(Cc3ccc(OC[C@H](OC(=O)C(C)(C)C)c4ccc(CC)nc4)cc3)C2=O)nc1
• InChI: InChI=1S/C49H56N4O9S2/c1-7-9-38(54)25-35(29-60-39-20-12-32(13-21-39)26-49(6)44(56)52-46(58)64-49)33-14-17-37(51-27-33)22-23-53-43(55)42(63-47(53)59)24-31-10-18-40(19-11-31)61-30-41(62-45(57)48(3,4)5)34-15-16-36(8-2)50-28-34/h10-21,27-28,35,41-42H,7-9,22-26,29-30H2,1-6H3,(H,52,56,58)/t35-,41+,42?,49?/m1/s1
• InChIKey: LPUPTKZYMHEHLK-VDFRJFCESA-N
• XLogP: 8.80
• TPSA: 171.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.14
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate?

The IUPAC name of [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate (CID 163750777) is [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate is CCCC(=O)C[C@H](COc1ccc(CC2(C)SC(=O)NC2=O)cc1)c1ccc(CCN2C(=O)SC(Cc3ccc(OC[C@H](OC(=O)C(C)(C)C)c4ccc(CC)nc4)cc3)C2=O)nc1.

What is the InChIKey of [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate?

The InChIKey is LPUPTKZYMHEHLK-VDFRJFCESA-N. The full InChI is InChI=1S/C49H56N4O9S2/c1-7-9-38(54)25-35(29-60-39-20-12-32(13-21-39)26-49(6)44(56)52-46(58)64-49)33-14-17-37(51-27-33)22-23-53-43(55)42(63-47(53)59)24-31-10-18-40(19-11-31)61-30-41(62-45(57)48(3,4)5)34-15-16-36(8-2)50-28-34/h10-21,27-28,35,41-42H,7-9,22-26,29-30H2,1-6H3,(H,52,56,58)/t35-,41+,42?,49?/m1/s1.

What are the key properties of [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate?

[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 909.14 g/mol, XLogP of 8.80, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[[3-[2-[5-[(2S)-1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-4-oxoheptan-2-yl]-2-pyridinyl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163750777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).