[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate

C42H65N3O9 — CID 158288267

About [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate (PubChem CID 158288267) has the molecular formula C42H65N3O9 and a molecular weight of 755.99 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] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate.

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] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate
• PubChem CID: 158288267
• Molecular Formula: C42H65N3O9
• Molecular Weight: 755.99 g/mol
• Exact Mass: 755.47
• IUPAC Name: [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate
• SMILES: COC1C(OC(=O)C[C@@H](COC(=O)NCCCCCCCC(=O)CN[C@@H](Cc2ccccc2)C(N)=O)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C42H65N3O9/c1-28(2)18-19-35-41(5,54-35)38-37(50-6)34(20-21-42(38)27-52-42)53-36(47)24-31(29(3)4)26-51-40(49)44-22-14-9-7-8-13-17-32(46)25-45-33(39(43)48)23-30-15-11-10-12-16-30/h10-12,15-16,18,29,31,33-35,37-38,45H,7-9,13-14,17,19-27H2,1-6H3,(H2,43,48)(H,44,49)/t31-,33-,34?,35+,37?,38?,41?,42-/m0/s1
• InChIKey: LRBKSXDKACYVPO-FTFJFTOBSA-N
• XLogP: 5.59
• TPSA: 171.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.99
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate?

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] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate (CID 158288267) is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate.

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] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate?

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] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate is COC1C(OC(=O)C[C@@H](COC(=O)NCCCCCCCC(=O)CN[C@@H](Cc2ccccc2)C(N)=O)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] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate?

The InChIKey is LRBKSXDKACYVPO-FTFJFTOBSA-N. The full InChI is InChI=1S/C42H65N3O9/c1-28(2)18-19-35-41(5,54-35)38-37(50-6)34(20-21-42(38)27-52-42)53-36(47)24-31(29(3)4)26-51-40(49)44-22-14-9-7-8-13-17-32(46)25-45-33(39(43)48)23-30-15-11-10-12-16-30/h10-12,15-16,18,29,31,33-35,37-38,45H,7-9,13-14,17,19-27H2,1-6H3,(H2,43,48)(H,44,49)/t31-,33-,34?,35+,37?,38?,41?,42-/m0/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] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate?

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate has a molecular weight of 755.99 g/mol, XLogP of 5.59, 24 rotatable bonds, 3 hydrogen bond donors, and 10 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] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate is sourced from PubChem (CID 158288267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).