(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

C27H43N3O5 — CID 126481029

About (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

(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 (PubChem CID 126481029) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 126481029
• Molecular Formula: C27H43N3O5
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.32
• IUPAC Name: (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
• SMILES: CC(/C=C/[C@@H]1C[C@]2(C[C@@H](CC(N)=O)O1)O[C@@H]2C)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C/C(C)N)C[C@@H]1C
• InChI: InChI=1S/C27H43N3O5/c1-16(6-9-21-14-27(20(5)35-27)15-22(34-21)13-25(29)31)7-10-24-17(2)12-23(19(4)33-24)30-26(32)11-8-18(3)28/h6-9,11,17-24H,10,12-15,28H2,1-5H3,(H2,29,31)(H,30,32)/b9-6+,11-8+,16-7+/t17-,18?,19+,20+,21+,22+,23+,24-,27+/m0/s1
• InChIKey: GWWXOGQBBHQGDZ-MEYBUYRCSA-N
• XLogP: 2.66
• TPSA: 129.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(/C=C/[C@@H]1C[C@]2(C[C@@H](CC(N)=O)O1)O[C@@H]2C)=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-[(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?

The InChIKey is GWWXOGQBBHQGDZ-MEYBUYRCSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-16(6-9-21-14-27(20(5)35-27)15-22(34-21)13-25(29)31)7-10-24-17(2)12-23(19(4)33-24)30-26(32)11-8-18(3)28/h6-9,11,17-24H,10,12-15,28H2,1-5H3,(H2,29,31)(H,30,32)/b9-6+,11-8+,16-7+/t17-,18?,19+,20+,21+,22+,23+,24-,27+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 489.66 g/mol, XLogP of 2.66, 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-[(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 is sourced from PubChem (CID 126481029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).