[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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

C28H43N3O7 — CID 90119817

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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
SMILESCC(=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]2C[C@@]3(CO3)C[C@@H](CC(=O)NN)O2)O[C@@H]1C
InChIInChI=1S/C28H43N3O7/c1-17(6-9-22-14-28(16-35-28)15-23(38-22)13-27(34)31-29)7-10-25-18(2)12-24(20(4)37-25)30-26(33)11-8-19(3)36-21(5)32/h6-9,11,18-20,22-25H,10,12-16,29H2,1-5H3,(H,30,33)(H,31,34)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28-/m0/s1
InChIKeyXWVBQMLKEGXXQA-VIOKPMOHSA-N
MW533.67 g/mol
LogP2.38
Rot. Bonds10

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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-[(3R,5S,7S)-7-(2-hydrazinyl-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 90119817) has the molecular formula C28H43N3O7 and a molecular weight of 533.67 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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-[(3R,5S,7S)-7-(2-hydrazinyl-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 CID90119817
Molecular FormulaC28H43N3O7
Molecular Weight533.67 g/mol
Exact Mass533.31
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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
SMILESCC(=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]2C[C@@]3(CO3)C[C@@H](CC(=O)NN)O2)O[C@@H]1C
InChIInChI=1S/C28H43N3O7/c1-17(6-9-22-14-28(16-35-28)15-23(38-22)13-27(34)31-29)7-10-25-18(2)12-24(20(4)37-25)30-26(33)11-8-19(3)36-21(5)32/h6-9,11,18-20,22-25H,10,12-16,29H2,1-5H3,(H,30,33)(H,31,34)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28-/m0/s1
InChIKeyXWVBQMLKEGXXQA-VIOKPMOHSA-N
XLogP2.38
TPSA141.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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-[(3R,5S,7S)-7-(2-hydrazinyl-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 90119817) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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-[(3R,5S,7S)-7-(2-hydrazinyl-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-[(3R,5S,7S)-7-(2-hydrazinyl-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]2C[C@@]3(CO3)C[C@@H](CC(=O)NN)O2)O[C@@H]1C.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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 XWVBQMLKEGXXQA-VIOKPMOHSA-N. The full InChI is InChI=1S/C28H43N3O7/c1-17(6-9-22-14-28(16-35-28)15-23(38-22)13-27(34)31-29)7-10-25-18(2)12-24(20(4)37-25)30-26(33)11-8-19(3)36-21(5)32/h6-9,11,18-20,22-25H,10,12-16,29H2,1-5H3,(H,30,33)(H,31,34)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28-/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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-[(3R,5S,7S)-7-(2-hydrazinyl-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 533.67 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-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 90119817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).