[(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-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate

C39H59N5O9 — CID 157399439

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-phenylpropanoyl]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-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate (PubChem CID 157399439) has the molecular formula C39H59N5O9 and a molecular weight of 741.93 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-phenylpropanoyl]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-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate
• PubChem CID: 157399439
• Molecular Formula: C39H59N5O9
• Molecular Weight: 741.93 g/mol
• Exact Mass: 741.43
• 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-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate
• SMILES: COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](Cc2ccccc2)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C39H59N5O9/c1-26(2)16-17-32-38(3,53-32)36-35(50-4)31(18-19-39(36)25-51-39)52-34(48)15-11-6-5-7-12-20-42-33(47)24-41-22-29(45)30(46)23-43-37(49)28(44-40)21-27-13-9-8-10-14-27/h8-10,13-14,16,28,31-32,35-36,41,44H,5-7,11-12,15,17-25,40H2,1-4H3,(H,42,47)(H,43,49)/t28-,31?,32+,35?,36?,38?,39-/m0/s1
• InChIKey: AEXXVIKTFDVDEA-UTXUNGCMSA-N
• XLogP: 1.98
• TPSA: 203.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.93
LogP ≤ 5	1.98
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-phenylpropanoyl]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-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate (CID 157399439) 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-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate is COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](Cc2ccccc2)NN)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-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate?

The InChIKey is AEXXVIKTFDVDEA-UTXUNGCMSA-N. The full InChI is InChI=1S/C39H59N5O9/c1-26(2)16-17-32-38(3,53-32)36-35(50-4)31(18-19-39(36)25-51-39)52-34(48)15-11-6-5-7-12-20-42-33(47)24-41-22-29(45)30(46)23-43-37(49)28(44-40)21-27-13-9-8-10-14-27/h8-10,13-14,16,28,31-32,35-36,41,44H,5-7,11-12,15,17-25,40H2,1-4H3,(H,42,47)(H,43,49)/t28-,31?,32+,35?,36?,38?,39-/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] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]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-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate has a molecular weight of 741.93 g/mol, XLogP of 1.98, 24 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-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate is sourced from PubChem (CID 157399439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).