[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate

C35H59N5O9 — CID 157399437

About [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate (PubChem CID 157399437) has the molecular formula C35H59N5O9 and a molecular weight of 693.88 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate.

Molecular Properties

• Compound Name: [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate
• PubChem CID: 157399437
• Molecular Formula: C35H59N5O9
• Molecular Weight: 693.88 g/mol
• Exact Mass: 693.43
• IUPAC Name: [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate
• SMILES: COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@@H](NN)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C35H59N5O9/c1-22(2)13-14-27-34(5,49-27)32-31(46-6)26(15-16-35(32)21-47-35)48-29(44)12-10-8-7-9-11-17-38-28(43)20-37-18-24(41)25(42)19-39-33(45)30(40-36)23(3)4/h13,23,26-27,30-32,37,40H,7-12,14-21,36H2,1-6H3,(H,38,43)(H,39,45)/t26?,27-,30+,31?,32?,34?,35+/m1/s1
• InChIKey: AJFAXQJOGBJUSA-SKUMPPBQSA-N
• XLogP: 1.39
• TPSA: 203.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.88
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate?

The IUPAC name of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate (CID 157399437) is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate.

What is the SMILES notation for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate?

The canonical SMILES for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate is COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@@H](NN)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate?

The InChIKey is AJFAXQJOGBJUSA-SKUMPPBQSA-N. The full InChI is InChI=1S/C35H59N5O9/c1-22(2)13-14-27-34(5,49-27)32-31(46-6)26(15-16-35(32)21-47-35)48-29(44)12-10-8-7-9-11-17-38-28(43)20-37-18-24(41)25(42)19-39-33(45)30(40-36)23(3)4/h13,23,26-27,30-32,37,40H,7-12,14-21,36H2,1-6H3,(H,38,43)(H,39,45)/t26?,27-,30+,31?,32?,34?,35+/m1/s1.

What are the key properties of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate?

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate has a molecular weight of 693.88 g/mol, XLogP of 1.39, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate is sourced from PubChem (CID 157399437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).