(2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate

C45H59N3O13 — CID 159601058

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate (PubChem CID 159601058) has the molecular formula C45H59N3O13 and a molecular weight of 849.97 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate
• PubChem CID: 159601058
• Molecular Formula: C45H59N3O13
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.40
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate
• SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)C/N=C(\C)c3ccc(OCCCC(=O)ON4C(=O)CCC4=O)cc3)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C45H59N3O13/c1-27(9-16-38-28(2)22-37(31(5)59-38)47-40(51)18-11-29(3)58-32(6)49)10-17-39-44(55)45(26-57-45)24-36(60-39)23-34(50)25-46-30(4)33-12-14-35(15-13-33)56-21-7-8-43(54)61-48-41(52)19-20-42(48)53/h9-15,17-18,28-29,31,36-39,44,55H,7-8,16,19-26H2,1-6H3,(H,47,51)/b17-10+,18-11-,27-9+,46-30+/t28-,29-,31+,36+,37+,38-,39+,44+,45+/m0/s1
• InChIKey: IZYLQOOPRKQSFQ-CCCXAZOASA-N
• XLogP: 4.21
• TPSA: 208.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate (CID 159601058) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)C/N=C(\C)c3ccc(OCCCC(=O)ON4C(=O)CCC4=O)cc3)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate?

The InChIKey is IZYLQOOPRKQSFQ-CCCXAZOASA-N. The full InChI is InChI=1S/C45H59N3O13/c1-27(9-16-38-28(2)22-37(31(5)59-38)47-40(51)18-11-29(3)58-32(6)49)10-17-39-44(55)45(26-57-45)24-36(60-39)23-34(50)25-46-30(4)33-12-14-35(15-13-33)56-21-7-8-43(54)61-48-41(52)19-20-42(48)53/h9-15,17-18,28-29,31,36-39,44,55H,7-8,16,19-26H2,1-6H3,(H,47,51)/b17-10+,18-11-,27-9+,46-30+/t28-,29-,31+,36+,37+,38-,39+,44+,45+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate has a molecular weight of 849.97 g/mol, XLogP of 4.21, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]-C-methylcarbonimidoyl]phenoxy]butanoate is sourced from PubChem (CID 159601058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).