(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

C26H42N2O5 — CID 126481016

IUPAC(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
SMILESCC(/C=C/[C@@H]1C[C@]2(C[C@@H](CN)O1)O[C@@H]2C)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C
InChIInChI=1S/C26H42N2O5/c1-16(6-9-21-13-26(20(5)33-26)14-22(15-27)32-21)7-10-24-17(2)12-23(19(4)31-24)28-25(30)11-8-18(3)29/h6-9,11,17-24,29H,10,12-15,27H2,1-5H3,(H,28,30)/b9-6+,11-8-,16-7+/t17-,18-,19+,20+,21+,22-,23+,24-,26+/m0/s1
InChIKeyNDMWIXGWSPUCQQ-IDHXOICQSA-N
MW462.63 g/mol
LogP2.78
Rot. Bonds8

About (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

(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 (PubChem CID 126481016) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126481016
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Name(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
SMILESCC(/C=C/[C@@H]1C[C@]2(C[C@@H](CN)O1)O[C@@H]2C)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C
InChIInChI=1S/C26H42N2O5/c1-16(6-9-21-13-26(20(5)33-26)14-22(15-27)32-21)7-10-24-17(2)12-23(19(4)31-24)28-25(30)11-8-18(3)29/h6-9,11,17-24,29H,10,12-15,27H2,1-5H3,(H,28,30)/b9-6+,11-8-,16-7+/t17-,18-,19+,20+,21+,22-,23+,24-,26+/m0/s1
InChIKeyNDMWIXGWSPUCQQ-IDHXOICQSA-N
XLogP2.78
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 52.78
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,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 with MolForge

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Related Compounds

(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
(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
(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
[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
[(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-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-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 134550184
(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide
CID 126480989
(2,3,4,5,6-pentafluorophenyl) 2-[(3S,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]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate
CID 144618183
(Z)-4-hydroxy-N-[6-[(2E,4E)-5-(4-hydroxy-4-methyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 134550106
molecular hydrogen;(2,3,4,5,6-pentafluorophenyl) 2-[(3S,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]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate
CID 144618182
(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 143773332
[(Z)-5-[[(6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-(2-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 144618177

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(/C=C/[C@@H]1C[C@]2(C[C@@H](CN)O1)O[C@@H]2C)=C\C[C@@H]1O[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,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?
The InChIKey is NDMWIXGWSPUCQQ-IDHXOICQSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-16(6-9-21-13-26(20(5)33-26)14-22(15-27)32-21)7-10-24-17(2)12-23(19(4)31-24)28-25(30)11-8-18(3)29/h6-9,11,17-24,29H,10,12-15,27H2,1-5H3,(H,28,30)/b9-6+,11-8-,16-7+/t17-,18-,19+,20+,21+,22-,23+,24-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.63 g/mol, XLogP of 2.78, 8 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,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 is sourced from PubChem (CID 126481016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).