(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate

C32H38N8O14 — CID 166780835

About (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate

(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate (PubChem CID 166780835) has the molecular formula C32H38N8O14 and a molecular weight of 758.70 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate
• PubChem CID: 166780835
• Molecular Formula: C32H38N8O14
• Molecular Weight: 758.70 g/mol
• Exact Mass: 758.25
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate
• SMILES: C#CC(=O)N(CCC(=O)NC(C)C(=O)NC(C)C(=O)ON1C(=O)CCC1=O)N(CCC(=O)NC(C)C(=O)NC(C)C(=O)ON1C(=O)CCC1=O)C(=O)C#C
• InChI: InChI=1S/C32H38N8O14/c1-7-23(43)37(15-13-21(41)33-17(3)29(49)35-19(5)31(51)53-39-25(45)9-10-26(39)46)38(24(44)8-2)16-14-22(42)34-18(4)30(50)36-20(6)32(52)54-40-27(47)11-12-28(40)48/h1-2,17-20H,9-16H2,3-6H3,(H,33,41)(H,34,42)(H,35,49)(H,36,50)
• InChIKey: IRRWAPJBMOKMMV-UHFFFAOYSA-N
• XLogP: -4.16
• TPSA: 284.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.70
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate (CID 166780835) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate is C#CC(=O)N(CCC(=O)NC(C)C(=O)NC(C)C(=O)ON1C(=O)CCC1=O)N(CCC(=O)NC(C)C(=O)NC(C)C(=O)ON1C(=O)CCC1=O)C(=O)C#C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate?

The InChIKey is IRRWAPJBMOKMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O14/c1-7-23(43)37(15-13-21(41)33-17(3)29(49)35-19(5)31(51)53-39-25(45)9-10-26(39)46)38(24(44)8-2)16-14-22(42)34-18(4)30(50)36-20(6)32(52)54-40-27(47)11-12-28(40)48/h1-2,17-20H,9-16H2,3-6H3,(H,33,41)(H,34,42)(H,35,49)(H,36,50).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate?

(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate has a molecular weight of 758.70 g/mol, XLogP of -4.16, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[[[3-[[1-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-prop-2-ynoylamino]-prop-2-ynoylamino]propanoylamino]propanoylamino]propanoate is sourced from PubChem (CID 166780835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).