(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane

C28H52N6O9S — CID 145163851

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane (PubChem CID 145163851) has the molecular formula C28H52N6O9S and a molecular weight of 648.82 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane
• PubChem CID: 145163851
• Molecular Formula: C28H52N6O9S
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.35
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane
• SMILES: CC.CC(C)C(=O)C(CCCNC(N)=O)NC(=O)CNC(=S)NCCOCCOCCC(=O)ON1C(=O)CCC1=O.CCC
• InChI: InChI=1S/C23H38N6O9S.C3H8.C2H6/c1-15(2)21(34)16(4-3-8-25-22(24)35)28-17(30)14-27-23(39)26-9-11-37-13-12-36-10-7-20(33)38-29-18(31)5-6-19(29)32;1-3-2;1-2/h15-16H,3-14H2,1-2H3,(H,28,30)(H3,24,25,35)(H2,26,27,39);3H2,1-2H3;1-2H3
• InChIKey: BETPDDBCAIQYCR-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 207.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.82
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane (CID 145163851) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane is CC.CC(C)C(=O)C(CCCNC(N)=O)NC(=O)CNC(=S)NCCOCCOCCC(=O)ON1C(=O)CCC1=O.CCC.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane?

The InChIKey is BETPDDBCAIQYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O9S.C3H8.C2H6/c1-15(2)21(34)16(4-3-8-25-22(24)35)28-17(30)14-27-23(39)26-9-11-37-13-12-36-10-7-20(33)38-29-18(31)5-6-19(29)32;1-3-2;1-2/h15-16H,3-14H2,1-2H3,(H,28,30)(H3,24,25,35)(H2,26,27,39);3H2,1-2H3;1-2H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane has a molecular weight of 648.82 g/mol, XLogP of 1.08, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane is sourced from PubChem (CID 145163851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).