(4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C25H43N3O5 — CID 15813594

IUPAC(4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCOC1=N[C@H](CCCCCCCC(=O)N2C(=O)OC[C@@H]2C(C)C)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C25H43N3O5/c1-7-31-23-19(26-24(32-8-2)22(27-23)18(5)6)14-12-10-9-11-13-15-21(29)28-20(17(3)4)16-33-25(28)30/h17-20,22H,7-16H2,1-6H3/t19-,20-,22+/m1/s1
InChIKeyMZQJSVFUTYUMMR-SJBKTWHCSA-N
MW465.64 g/mol
LogP5.00
Rot. Bonds12

About (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 15813594) has the molecular formula C25H43N3O5 and a molecular weight of 465.64 g/mol. Its IUPAC name is (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID15813594
Molecular FormulaC25H43N3O5
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC Name(4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCOC1=N[C@H](CCCCCCCC(=O)N2C(=O)OC[C@@H]2C(C)C)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C25H43N3O5/c1-7-31-23-19(26-24(32-8-2)22(27-23)18(5)6)14-12-10-9-11-13-15-21(29)28-20(17(3)4)16-33-25(28)30/h17-20,22H,7-16H2,1-6H3/t19-,20-,22+/m1/s1
InChIKeyMZQJSVFUTYUMMR-SJBKTWHCSA-N
XLogP5.00
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 15813594) is (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCOC1=N[C@H](CCCCCCCC(=O)N2C(=O)OC[C@@H]2C(C)C)C(OCC)=N[C@H]1C(C)C.
What is the InChIKey of (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is MZQJSVFUTYUMMR-SJBKTWHCSA-N. The full InChI is InChI=1S/C25H43N3O5/c1-7-31-23-19(26-24(32-8-2)22(27-23)18(5)6)14-12-10-9-11-13-15-21(29)28-20(17(3)4)16-33-25(28)30/h17-20,22H,7-16H2,1-6H3/t19-,20-,22+/m1/s1.
What are the key properties of (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 465.64 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 15813594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).