methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate

C24H42N2O7 — CID 88870452

About methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate

methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate (PubChem CID 88870452) has the molecular formula C24H42N2O7 and a molecular weight of 470.61 g/mol. Its IUPAC name is methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate
• PubChem CID: 88870452
• Molecular Formula: C24H42N2O7
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.30
• IUPAC Name: methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate
• SMILES: COC(=O)C(CCCCN)NC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CCC(C)C)C1OC
• InChI: InChI=1S/C24H42N2O7/c1-15(2)9-10-18-23(3,33-18)20-19(29-4)17(11-12-24(20)14-31-24)32-22(28)26-16(21(27)30-5)8-6-7-13-25/h15-20H,6-14,25H2,1-5H3,(H,26,28)/t16?,17?,18-,19?,20?,23?,24+/m1/s1
• InChIKey: PITIPJWEFPKBMY-IGQWKHCCSA-N
• XLogP: 2.54
• TPSA: 124.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate?

The IUPAC name of methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate (CID 88870452) is methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate.

What is the SMILES notation for methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate?

The canonical SMILES for methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate is COC(=O)C(CCCCN)NC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CCC(C)C)C1OC.

What is the InChIKey of methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate?

The InChIKey is PITIPJWEFPKBMY-IGQWKHCCSA-N. The full InChI is InChI=1S/C24H42N2O7/c1-15(2)9-10-18-23(3,33-18)20-19(29-4)17(11-12-24(20)14-31-24)32-22(28)26-16(21(27)30-5)8-6-7-13-25/h15-20H,6-14,25H2,1-5H3,(H,26,28)/t16?,17?,18-,19?,20?,23?,24+/m1/s1.

What are the key properties of methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate?

methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate has a molecular weight of 470.61 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate is sourced from PubChem (CID 88870452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).