(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

C26H40N2O6 — CID 123625962

About (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

(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 (PubChem CID 123625962) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 123625962
• Molecular Formula: C26H40N2O6
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.29
• IUPAC Name: (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
• SMILES: CC(C=C[C@@H]1C[C@]2(CO2)C[C@@H](CC(N)=O)O1)=CC[C@@H]1O[C@H](C)[C@H](NC(=O)C=C[C@H](C)O)C[C@@H]1C
• InChI: 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)/t17-,18-,19+,20+,21+,22+,23-,26+/m0/s1
• InChIKey: HWEJIJAPQPQPFK-BNRLTYSOSA-N
• XLogP: 2.31
• TPSA: 123.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	2.31
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C=C[C@@H]1C[C@]2(CO2)C[C@@H](CC(N)=O)O1)=CC[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 (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?

The InChIKey is HWEJIJAPQPQPFK-BNRLTYSOSA-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)/t17-,18-,19+,20+,21+,22+,23-,26+/m0/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 123625962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).