[(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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

C27H42N2O6 — CID 123612381

IUPAC[(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@@H]2C[C@]3(CO3)C[C@@H](CN)O2)O[C@@H]1C
InChIInChI=1S/C27H42N2O6/c1-17(6-9-22-13-27(16-32-27)14-23(15-28)35-22)7-10-25-18(2)12-24(20(4)34-25)29-26(31)11-8-19(3)33-21(5)30/h6-9,11,18-20,22-25H,10,12-16,28H2,1-5H3,(H,29,31)/t18-,19-,20+,22+,23-,24+,25-,27+/m0/s1
InChIKeyFIVPHRDLGGCZQY-VZNKNLFWSA-N
MW490.64 g/mol
LogP2.96
Rot. Bonds9

About [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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

[(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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 123612381) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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[(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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 CID123612381
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name[(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@@H]2C[C@]3(CO3)C[C@@H](CN)O2)O[C@@H]1C
InChIInChI=1S/C27H42N2O6/c1-17(6-9-22-13-27(16-32-27)14-23(15-28)35-22)7-10-25-18(2)12-24(20(4)34-25)29-26(31)11-8-19(3)33-21(5)30/h6-9,11,18-20,22-25H,10,12-16,28H2,1-5H3,(H,29,31)/t18-,19-,20+,22+,23-,24+,25-,27+/m0/s1
InChIKeyFIVPHRDLGGCZQY-VZNKNLFWSA-N
XLogP2.96
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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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Related Compounds

[5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-(2-amino-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 142726576
[(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
[(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 144618428
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-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 74539290
[5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 123196703
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[amino(methyl)amino]-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 90136676
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90141387
[5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 123162709
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 74539436
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90136776
[(Z)-5-[[6-[(2E,4E)-5-(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;methanamine
CID 144618209
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90136880

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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 [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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 123612381) is [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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 [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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 [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@@H]2C[C@]3(CO3)C[C@@H](CN)O2)O[C@@H]1C.
What is the InChIKey of [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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 FIVPHRDLGGCZQY-VZNKNLFWSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-17(6-9-22-13-27(16-32-27)14-23(15-28)35-22)7-10-25-18(2)12-24(20(4)34-25)29-26(31)11-8-19(3)33-21(5)30/h6-9,11,18-20,22-25H,10,12-16,28H2,1-5H3,(H,29,31)/t18-,19-,20+,22+,23-,24+,25-,27+/m0/s1.
What are the key properties of [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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?
[(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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 490.64 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-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 123612381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).