(E)-4-amino-N-[(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]pent-2-enamide

C26H41N3O5 — CID 86718416

IUPAC(E)-4-amino-N-[(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]pent-2-enamide
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CC(N)=O)O1)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C/C(C)N)C[C@@H]1C
InChIInChI=1S/C26H41N3O5/c1-16(5-8-20-13-26(15-32-26)14-21(34-20)12-24(28)30)6-9-23-17(2)11-22(19(4)33-23)29-25(31)10-7-18(3)27/h5-8,10,17-23H,9,11-15,27H2,1-4H3,(H2,28,30)(H,29,31)/b8-5+,10-7+,16-6+/t17-,18?,19+,20+,21+,22+,23-,26+/m0/s1
InChIKeyVAIULLVGPDRLHQ-LHDJMJSHSA-N
MW475.63 g/mol
LogP2.27
Rot. Bonds9

About (E)-4-amino-N-[(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]pent-2-enamide

(E)-4-amino-N-[(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]pent-2-enamide (PubChem CID 86718416) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is (E)-4-amino-N-[(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]pent-2-enamide.

Molecular Properties

Compound Name(E)-4-amino-N-[(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]pent-2-enamide
PubChem CID86718416
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Name(E)-4-amino-N-[(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]pent-2-enamide
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CC(N)=O)O1)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C/C(C)N)C[C@@H]1C
InChIInChI=1S/C26H41N3O5/c1-16(5-8-20-13-26(15-32-26)14-21(34-20)12-24(28)30)6-9-23-17(2)11-22(19(4)33-23)29-25(31)10-7-18(3)27/h5-8,10,17-23H,9,11-15,27H2,1-4H3,(H2,28,30)(H,29,31)/b8-5+,10-7+,16-6+/t17-,18?,19+,20+,21+,22+,23-,26+/m0/s1
InChIKeyVAIULLVGPDRLHQ-LHDJMJSHSA-N
XLogP2.27
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 52.27
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 (E)-4-amino-N-[(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]pent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-N-[(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]pent-2-enamide?
The IUPAC name of (E)-4-amino-N-[(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]pent-2-enamide (CID 86718416) is (E)-4-amino-N-[(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]pent-2-enamide.
What is the SMILES notation for (E)-4-amino-N-[(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]pent-2-enamide?
The canonical SMILES for (E)-4-amino-N-[(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]pent-2-enamide is CC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CC(N)=O)O1)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C/C(C)N)C[C@@H]1C.
What is the InChIKey of (E)-4-amino-N-[(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]pent-2-enamide?
The InChIKey is VAIULLVGPDRLHQ-LHDJMJSHSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-16(5-8-20-13-26(15-32-26)14-21(34-20)12-24(28)30)6-9-23-17(2)11-22(19(4)33-23)29-25(31)10-7-18(3)27/h5-8,10,17-23H,9,11-15,27H2,1-4H3,(H2,28,30)(H,29,31)/b8-5+,10-7+,16-6+/t17-,18?,19+,20+,21+,22+,23-,26+/m0/s1.
What are the key properties of (E)-4-amino-N-[(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]pent-2-enamide?
(E)-4-amino-N-[(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]pent-2-enamide has a molecular weight of 475.63 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-N-[(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]pent-2-enamide is sourced from PubChem (CID 86718416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).