(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide

C25H40N4O10 — CID 121313369

About (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide

(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide (PubChem CID 121313369) has the molecular formula C25H40N4O10 and a molecular weight of 556.61 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide
• PubChem CID: 121313369
• Molecular Formula: C25H40N4O10
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.27
• IUPAC Name: (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide
• SMILES: CC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C25H40N4O10/c1-18(20(3)30)28-25(35)19(2)27-22(32)7-10-36-12-14-38-16-17-39-15-13-37-11-8-26-21(31)6-9-29-23(33)4-5-24(29)34/h4-5,18-19H,6-17H2,1-3H3,(H,26,31)(H,27,32)(H,28,35)/t18-,19-/m0/s1
• InChIKey: SLACAASDIIPQIY-OALUTQOASA-N
• XLogP: -1.53
• TPSA: 178.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide?

The IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide (CID 121313369) is (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide is CC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide?

The InChIKey is SLACAASDIIPQIY-OALUTQOASA-N. The full InChI is InChI=1S/C25H40N4O10/c1-18(20(3)30)28-25(35)19(2)27-22(32)7-10-36-12-14-38-16-17-39-15-13-37-11-8-26-21(31)6-9-29-23(33)4-5-24(29)34/h4-5,18-19H,6-17H2,1-3H3,(H,26,31)(H,27,32)(H,28,35)/t18-,19-/m0/s1.

What are the key properties of (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide?

(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide has a molecular weight of 556.61 g/mol, XLogP of -1.53, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-3-oxobutan-2-yl]propanamide is sourced from PubChem (CID 121313369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).