(Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide

C26H40N2O6 — CID 144618157

IUPAC(Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CC(N)=O)O1)=C\CC1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C
InChIInChI=1S/C26H40N2O6/c1-16(5-8-20-13-26(15-32-26)14-21(34-20)12-24(27)30)6-9-23-17(2)11-22(19(4)33-23)28-25(31)10-7-18(3)29/h5-8,10,17-23,29H,9,11-15H2,1-4H3,(H2,27,30)(H,28,31)/b8-5+,10-7-,16-6+/t17-,18-,19+,20+,21+,22+,23?,26+/m0/s1
InChIKeyHWEJIJAPQPQPFK-OUBSVGRJSA-N
MW476.61 g/mol
LogP2.31
Rot. Bonds9

About (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide

(Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide (PubChem CID 144618157) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide.

Molecular Properties

Compound Name(Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide
PubChem CID144618157
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name(Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CC(N)=O)O1)=C\CC1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C
InChIInChI=1S/C26H40N2O6/c1-16(5-8-20-13-26(15-32-26)14-21(34-20)12-24(27)30)6-9-23-17(2)11-22(19(4)33-23)28-25(31)10-7-18(3)29/h5-8,10,17-23,29H,9,11-15H2,1-4H3,(H2,27,30)(H,28,31)/b8-5+,10-7-,16-6+/t17-,18-,19+,20+,21+,22+,23?,26+/m0/s1
InChIKeyHWEJIJAPQPQPFK-OUBSVGRJSA-N
XLogP2.31
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide with MolForge

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Related Compounds

(4S)-N-[(2R,3R,5S,6S)-6-[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]-4-hydroxypent-2-enamide
CID 123625962
[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
(E)-4-amino-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-(2-amino-2-oxoethyl)-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 126481029
[(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
[(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,4S)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,5S,7S)-7-(aminomethyl)-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-hydroxypent-2-enamide
CID 126481016
[(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
[(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)-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
[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

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide?
The IUPAC name of (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide (CID 144618157) is (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide.
What is the SMILES notation for (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide?
The canonical SMILES for (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide is CC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CC(N)=O)O1)=C\CC1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C.
What is the InChIKey of (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide?
The InChIKey is HWEJIJAPQPQPFK-OUBSVGRJSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-16(5-8-20-13-26(15-32-26)14-21(34-20)12-24(27)30)6-9-23-17(2)11-22(19(4)33-23)28-25(31)10-7-18(3)29/h5-8,10,17-23,29H,9,11-15H2,1-4H3,(H2,27,30)(H,28,31)/b8-5+,10-7-,16-6+/t17-,18-,19+,20+,21+,22+,23?,26+/m0/s1.
What are the key properties of (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide?
(Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide has a molecular weight of 476.61 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-N-[(2R,3R,5S)-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]-4-hydroxypent-2-enamide is sourced from PubChem (CID 144618157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).