(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

C28H42FNO5 — CID 159668343

IUPAC(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(=O)C[C@H]1C[C@@]2(CO2)[C@@H](F)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1
InChIInChI=1S/C28H42FNO5/c1-17(2)7-12-26(32)30-23-13-19(4)24(34-21(23)6)10-8-18(3)9-11-25-27(29)28(16-33-28)15-22(35-25)14-20(5)31/h7-9,11-12,17,19,21-25,27H,10,13-16H2,1-6H3,(H,30,32)/b11-9+,12-7-,18-8+/t19-,21+,22-,23+,24-,25+,27-,28+/m0/s1
InChIKeyMRFZOOJUSYLDFI-WBTYJWIISA-N
MW491.64 g/mol
LogP4.63
Rot. Bonds9

About (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (PubChem CID 159668343) has the molecular formula C28H42FNO5 and a molecular weight of 491.64 g/mol. Its IUPAC name is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
PubChem CID159668343
Molecular FormulaC28H42FNO5
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(=O)C[C@H]1C[C@@]2(CO2)[C@@H](F)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1
InChIInChI=1S/C28H42FNO5/c1-17(2)7-12-26(32)30-23-13-19(4)24(34-21(23)6)10-8-18(3)9-11-25-27(29)28(16-33-28)15-22(35-25)14-20(5)31/h7-9,11-12,17,19,21-25,27H,10,13-16H2,1-6H3,(H,30,32)/b11-9+,12-7-,18-8+/t19-,21+,22-,23+,24-,25+,27-,28+/m0/s1
InChIKeyMRFZOOJUSYLDFI-WBTYJWIISA-N
XLogP4.63
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

Spliceostatin B
CID 72696702
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90119837
Thailanstatin D
CID 90123548
(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 158498500
(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 159668344
(Z)-N-[(2R,3R,5R,6R)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 160368826
2-[(5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
CID 74539147
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(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 74539511
methyl [(3S,5S,7S)-7-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-hydroxypent-2-enoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methylpenta-1,3-dien-1-yl}-1,6-dioxaspiro[2.5]oct-5-yl]acetate
CID 86718412
methyl [(3S,5S,7S)-7-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(acetyloxy)pent-2-enoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methylpenta-1,3-dien-1-yl}-1,6-dioxaspiro[2.5]oct-5-yl]acetate
CID 86718413
(2E)-4-amino-N-[(2R,3R,5S,6S)-6-{(2E,4E)-5-[(3S,5S,7S)-7-(2-amino-2-oxoethyl)-1,6-dioxaspiro[2.5]oct-5-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl]pent-2-enamide
CID 86718416
(2Z)-4-amino-N-[(2R,3R,5S,6S)-6-{(2E,4E)-5-[(3S,5S,7S)-7-(2-amino-2-oxoethyl)-1,6-dioxaspiro[2.5]oct-5-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl]pent-2-enamide
CID 86718417

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (CID 159668343) is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.
What is the SMILES notation for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The canonical SMILES for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is CC(=O)C[C@H]1C[C@@]2(CO2)[C@@H](F)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1.
What is the InChIKey of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The InChIKey is MRFZOOJUSYLDFI-WBTYJWIISA-N. The full InChI is InChI=1S/C28H42FNO5/c1-17(2)7-12-26(32)30-23-13-19(4)24(34-21(23)6)10-8-18(3)9-11-25-27(29)28(16-33-28)15-22(35-25)14-20(5)31/h7-9,11-12,17,19,21-25,27H,10,13-16H2,1-6H3,(H,30,32)/b11-9+,12-7-,18-8+/t19-,21+,22-,23+,24-,25+,27-,28+/m0/s1.
What are the key properties of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide has a molecular weight of 491.64 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7R)-4-fluoro-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 159668343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).