3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide

C22H34N6O7S — CID 102250477

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 102250477) has the molecular formula C22H34N6O7S and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 102250477
• Molecular Formula: C22H34N6O7S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.22
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide
• SMILES: O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCNC(=O)CNCC[C@H]1SCC2NC(=O)NC21
• InChI: InChI=1S/C22H34N6O7S/c29-17(4-8-28-19(31)1-2-20(28)32)24-6-9-34-11-12-35-10-7-25-18(30)13-23-5-3-16-21-15(14-36-16)26-22(33)27-21/h1-2,15-16,21,23H,3-14H2,(H,24,29)(H,25,30)(H2,26,27,33)/t15?,16-,21?/m1/s1
• InChIKey: SPNFYENTCWTOGR-ZGOJQLDESA-N
• XLogP: -2.29
• TPSA: 167.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide (CID 102250477) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide is O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCNC(=O)CNCC[C@H]1SCC2NC(=O)NC21.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide?

The InChIKey is SPNFYENTCWTOGR-ZGOJQLDESA-N. The full InChI is InChI=1S/C22H34N6O7S/c29-17(4-8-28-19(31)1-2-20(28)32)24-6-9-34-11-12-35-10-7-25-18(30)13-23-5-3-16-21-15(14-36-16)26-22(33)27-21/h1-2,15-16,21,23H,3-14H2,(H,24,29)(H,25,30)(H2,26,27,33)/t15?,16-,21?/m1/s1.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide?

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 526.62 g/mol, XLogP of -2.29, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[2-[2-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethylamino]acetyl]amino]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 102250477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).