(2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate

C38H55N3O12 — CID 144618164

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate (PubChem CID 144618164) has the molecular formula C38H55N3O12 and a molecular weight of 745.87 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate
• PubChem CID: 144618164
• Molecular Formula: C38H55N3O12
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.38
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate
• SMILES: CC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2O[C@H](CC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)CC3(CO3)[C@@H]2O)OC1C
• InChI: InChI=1S/C38H55N3O12/c1-23(10-13-30-24(2)19-29(26(4)51-30)40-32(43)15-12-25(3)50-27(5)42)11-14-31-37(48)38(22-49-38)21-28(52-31)20-33(44)39-18-8-6-7-9-36(47)53-41-34(45)16-17-35(41)46/h10-12,14-15,24-26,28-31,37,48H,6-9,13,16-22H2,1-5H3,(H,39,44)(H,40,43)/b14-11+,15-12-,23-10+/t24?,25?,26?,28-,29?,30?,31?,37-,38?/m1/s1
• InChIKey: HOJOMOQSKYJAQN-OAYVZBRLSA-N
• XLogP: 2.65
• TPSA: 199.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate (CID 144618164) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate is CC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2O[C@H](CC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)CC3(CO3)[C@@H]2O)OC1C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate?

The InChIKey is HOJOMOQSKYJAQN-OAYVZBRLSA-N. The full InChI is InChI=1S/C38H55N3O12/c1-23(10-13-30-24(2)19-29(26(4)51-30)40-32(43)15-12-25(3)50-27(5)42)11-14-31-37(48)38(22-49-38)21-28(52-31)20-33(44)39-18-8-6-7-9-36(47)53-41-34(45)16-17-35(41)46/h10-12,14-15,24-26,28-31,37,48H,6-9,13,16-22H2,1-5H3,(H,39,44)(H,40,43)/b14-11+,15-12-,23-10+/t24?,25?,26?,28-,29?,30?,31?,37-,38?/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate has a molecular weight of 745.87 g/mol, XLogP of 2.65, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[(4R,7S)-5-[(1E,3E)-5-[5-[[(Z)-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]hexanoate is sourced from PubChem (CID 144618164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).