3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide

C20H33N3O5 — CID 58114207

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide (PubChem CID 58114207) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide
• PubChem CID: 58114207
• Molecular Formula: C20H33N3O5
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.24
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide
• SMILES: CC(C)[C@@H](C)NCCCC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C20H33N3O5/c1-15(2)16(3)21-10-4-5-17(24)9-13-28-14-11-22-18(25)8-12-23-19(26)6-7-20(23)27/h6-7,15-16,21H,4-5,8-14H2,1-3H3,(H,22,25)/t16-/m1/s1
• InChIKey: WZEVJNNHKVMUFP-MRXNPFEDSA-N
• XLogP: 0.81
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide (CID 58114207) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide is CC(C)[C@@H](C)NCCCC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide?

The InChIKey is WZEVJNNHKVMUFP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-15(2)16(3)21-10-4-5-17(24)9-13-28-14-11-22-18(25)8-12-23-19(26)6-7-20(23)27/h6-7,15-16,21H,4-5,8-14H2,1-3H3,(H,22,25)/t16-/m1/s1.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide?

3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide has a molecular weight of 395.50 g/mol, XLogP of 0.81, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[6-[[(2R)-3-methylbutan-2-yl]amino]-3-oxohexoxy]ethyl]propanamide is sourced from PubChem (CID 58114207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).