(2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate

C44H58N4O13 — CID 86718400

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate (PubChem CID 86718400) has the molecular formula C44H58N4O13 and a molecular weight of 850.96 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate
• PubChem CID: 86718400
• Molecular Formula: C44H58N4O13
• Molecular Weight: 850.96 g/mol
• Exact Mass: 850.40
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-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)N/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/C44H58N4O13/c1-26(9-16-36-27(2)22-35(30(5)59-36)45-38(50)18-11-28(3)58-31(6)49)10-17-37-43(55)44(25-57-44)24-34(60-37)23-39(51)47-46-29(4)32-12-14-33(15-13-32)56-21-7-8-42(54)61-48-40(52)19-20-41(48)53/h9-15,17-18,27-28,30,34-37,43,55H,7-8,16,19-25H2,1-6H3,(H,45,50)(H,47,51)/b17-10+,18-11-,26-9+,46-29-/t27-,28-,30+,34+,35+,36-,37+,43+,44+/m0/s1
• InChIKey: FTGDTJRUDZBSIG-YHKAWELISA-N
• XLogP: 3.67
• TPSA: 220.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.96
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate (CID 86718400) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-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)N/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-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?

The InChIKey is FTGDTJRUDZBSIG-YHKAWELISA-N. The full InChI is InChI=1S/C44H58N4O13/c1-26(9-16-36-27(2)22-35(30(5)59-36)45-38(50)18-11-28(3)58-31(6)49)10-17-37-43(55)44(25-57-44)24-34(60-37)23-39(51)47-46-29(4)32-12-14-33(15-13-32)56-21-7-8-42(54)61-48-40(52)19-20-41(48)53/h9-15,17-18,27-28,30,34-37,43,55H,7-8,16,19-25H2,1-6H3,(H,45,50)(H,47,51)/b17-10+,18-11-,26-9+,46-29-/t27-,28-,30+,34+,35+,36-,37+,43+,44+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate has a molecular weight of 850.96 g/mol, XLogP of 3.67, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(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]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate is sourced from PubChem (CID 86718400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).