[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C38H55N3O9S — CID 74539723

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 74539723) has the molecular formula C38H55N3O9S and a molecular weight of 729.94 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 74539723
• Molecular Formula: C38H55N3O9S
• Molecular Weight: 729.94 g/mol
• Exact Mass: 729.37
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2CC3(CO3)C[C@@H](CC(=O)N(C)Cc3ccc(S(=O)(=O)N(C)C)cc3)O2)O[C@@H]1C
• InChI: InChI=1S/C38H55N3O9S/c1-25(10-17-35-26(2)19-34(28(4)49-35)39-36(43)18-11-27(3)48-29(5)42)9-14-31-21-38(24-47-38)22-32(50-31)20-37(44)41(8)23-30-12-15-33(16-13-30)51(45,46)40(6)7/h9-16,18,26-28,31-32,34-35H,17,19-24H2,1-8H3,(H,39,43)/b14-9+,18-11-,25-10+/t26-,27-,28+,31+,32+,34+,35-,38?/m0/s1
• InChIKey: PPZOPLJYZQKRJL-VSGJDMFPSA-N
• XLogP: 4.30
• TPSA: 144.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.94
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 74539723) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2CC3(CO3)C[C@@H](CC(=O)N(C)Cc3ccc(S(=O)(=O)N(C)C)cc3)O2)O[C@@H]1C.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is PPZOPLJYZQKRJL-VSGJDMFPSA-N. The full InChI is InChI=1S/C38H55N3O9S/c1-25(10-17-35-26(2)19-34(28(4)49-35)39-36(43)18-11-27(3)48-29(5)42)9-14-31-21-38(24-47-38)22-32(50-31)20-37(44)41(8)23-30-12-15-33(16-13-30)51(45,46)40(6)7/h9-16,18,26-28,31-32,34-35H,17,19-24H2,1-8H3,(H,39,43)/b14-9+,18-11-,25-10+/t26-,27-,28+,31+,32+,34+,35-,38?/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 729.94 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-[[4-(dimethylsulfamoyl)phenyl]methyl-methylamino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 74539723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).