(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate

C57H93N7O15 — CID 89428439

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 89428439) has the molecular formula C57H93N7O15 and a molecular weight of 1116.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 89428439
• Molecular Formula: C57H93N7O15
• Molecular Weight: 1116.40 g/mol
• Exact Mass: 1115.67
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N1CCCCO1)[C@@H](C)c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C57H93N7O15/c1-13-39(6)52(44(73-11)36-47(67)62-26-19-22-43(62)53(74-12)41(8)54(69)58-49(40(7)42-20-15-14-16-21-42)57(72)63-27-17-18-29-78-63)61(10)51(38(4)5)56(71)59-55(70)50(37(2)3)60(9)28-31-76-33-35-77-34-32-75-30-25-48(68)79-64-45(65)23-24-46(64)66/h14-16,20-21,37-41,43-44,49-53H,13,17-19,22-36H2,1-12H3,(H,58,69)(H,59,70,71)/t39-,40-,41+,43-,44+,49-,50-,51-,52-,53+/m0/s1
• InChIKey: MTTYNSXHEJTVMH-LVLXOZFZSA-N
• XLogP: 3.89
• TPSA: 241.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.40
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate (CID 89428439) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N1CCCCO1)[C@@H](C)c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is MTTYNSXHEJTVMH-LVLXOZFZSA-N. The full InChI is InChI=1S/C57H93N7O15/c1-13-39(6)52(44(73-11)36-47(67)62-26-19-22-43(62)53(74-12)41(8)54(69)58-49(40(7)42-20-15-14-16-21-42)57(72)63-27-17-18-29-78-63)61(10)51(38(4)5)56(71)59-55(70)50(37(2)3)60(9)28-31-76-33-35-77-34-32-75-30-25-48(68)79-64-45(65)23-24-46(64)66/h14-16,20-21,37-41,43-44,49-53H,13,17-19,22-36H2,1-12H3,(H,58,69)(H,59,70,71)/t39-,40-,41+,43-,44+,49-,50-,51-,52-,53+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1116.40 g/mol, XLogP of 3.89, 34 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 89428439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).