[(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate

C36H50N4O9 — CID 144618453

About [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate

[(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate (PubChem CID 144618453) has the molecular formula C36H50N4O9 and a molecular weight of 682.82 g/mol. Its IUPAC name is [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate.

Molecular Properties

• Compound Name: [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate
• PubChem CID: 144618453
• Molecular Formula: C36H50N4O9
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.36
• IUPAC Name: [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate
• SMILES: CNc1ccc(COC(=O)NNC(=O)C[C@@H]2CC3(CO3)CC(/C=C/C(C)=C/CC3OC(C)C(NC(=O)/C=C\C(C)OC=O)CC3C)O2)cc1
• InChI: InChI=1S/C36H50N4O9/c1-23(7-14-32-24(2)16-31(26(4)48-32)38-33(42)15-8-25(3)46-22-41)6-13-29-18-36(21-47-36)19-30(49-29)17-34(43)39-40-35(44)45-20-27-9-11-28(37-5)12-10-27/h6-13,15,22,24-26,29-32,37H,14,16-21H2,1-5H3,(H,38,42)(H,39,43)(H,40,44)/b13-6+,15-8-,23-7+/t24?,25?,26?,29?,30-,31?,32?,36?/m1/s1
• InChIKey: ASRNIZUSDBQMHE-MJPSXGQZSA-N
• XLogP: 4.00
• TPSA: 165.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate?

The IUPAC name of [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate (CID 144618453) is [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate.

What is the SMILES notation for [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate?

The canonical SMILES for [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate is CNc1ccc(COC(=O)NNC(=O)C[C@@H]2CC3(CO3)CC(/C=C/C(C)=C/CC3OC(C)C(NC(=O)/C=C\C(C)OC=O)CC3C)O2)cc1.

What is the InChIKey of [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate?

The InChIKey is ASRNIZUSDBQMHE-MJPSXGQZSA-N. The full InChI is InChI=1S/C36H50N4O9/c1-23(7-14-32-24(2)16-31(26(4)48-32)38-33(42)15-8-25(3)46-22-41)6-13-29-18-36(21-47-36)19-30(49-29)17-34(43)39-40-35(44)45-20-27-9-11-28(37-5)12-10-27/h6-13,15,22,24-26,29-32,37H,14,16-21H2,1-5H3,(H,38,42)(H,39,43)(H,40,44)/b13-6+,15-8-,23-7+/t24?,25?,26?,29?,30-,31?,32?,36?/m1/s1.

What are the key properties of [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate?

[(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate has a molecular weight of 682.82 g/mol, XLogP of 4.00, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-[2-[2-[[4-(methylamino)phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] formate is sourced from PubChem (CID 144618453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).