(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane

C22H38N4O9 — CID 160865299

About (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane

(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane (PubChem CID 160865299) has the molecular formula C22H38N4O9 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane
• PubChem CID: 160865299
• Molecular Formula: C22H38N4O9
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.26
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane
• SMILES: C.CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C21H34N4O9.CH4/c1-20(2,3)32-18(30)22-9-11-24(12-10-23-19(31)33-21(4,5)6)16(28)13-17(29)34-25-14(26)7-8-15(25)27;/h7-13H2,1-6H3,(H,22,30)(H,23,31);1H4
• InChIKey: SLAMFPLYNWGRPZ-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 160.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane (CID 160865299) is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane is C.CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane?

The InChIKey is SLAMFPLYNWGRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O9.CH4/c1-20(2,3)32-18(30)22-9-11-24(12-10-23-19(31)33-21(4,5)6)16(28)13-17(29)34-25-14(26)7-8-15(25)27;/h7-13H2,1-6H3,(H,22,30)(H,23,31);1H4.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane?

(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane has a molecular weight of 502.57 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane is sourced from PubChem (CID 160865299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).