[2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate

C30H51N3O10 — CID 122525008

About [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate

[2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 122525008) has the molecular formula C30H51N3O10 and a molecular weight of 613.75 g/mol. Its IUPAC name is [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 122525008
• Molecular Formula: C30H51N3O10
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.36
• IUPAC Name: [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate
• SMILES: COC1C(OC(=O)NCCOCCOCCNC(=O)COC(=O)[C@@H](N)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C30H51N3O10/c1-19(2)7-8-22-29(5,43-22)26-25(37-6)21(9-10-30(26)18-41-30)42-28(36)33-12-14-39-16-15-38-13-11-32-23(34)17-40-27(35)24(31)20(3)4/h7,20-22,24-26H,8-18,31H2,1-6H3,(H,32,34)(H,33,36)/t21?,22-,24+,25?,26?,29?,30+/m1/s1
• InChIKey: HYMSUQUSLVTYHE-QBRZCBNMSA-N
• XLogP: 1.46
• TPSA: 172.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate (CID 122525008) is [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate is COC1C(OC(=O)NCCOCCOCCNC(=O)COC(=O)[C@@H](N)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is HYMSUQUSLVTYHE-QBRZCBNMSA-N. The full InChI is InChI=1S/C30H51N3O10/c1-19(2)7-8-22-29(5,43-22)26-25(37-6)21(9-10-30(26)18-41-30)42-28(36)33-12-14-39-16-15-38-13-11-32-23(34)17-40-27(35)24(31)20(3)4/h7,20-22,24-26H,8-18,31H2,1-6H3,(H,32,34)(H,33,36)/t21?,22-,24+,25?,26?,29?,30+/m1/s1.

What are the key properties of [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate?

[2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 613.75 g/mol, XLogP of 1.46, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 122525008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).