(2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine

C23H40N4O3S2 — CID 87664416

IUPAC(2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1CSSC[C@@H]1N=C(OCC)[C@@H](C(C)C)N=C1C
InChIInChI=1S/C23H40N4O3S2/c1-9-28-21-18(26-23(30-11-3)20(27-21)15(6)7)13-32-31-12-17-16(8)24-19(14(4)5)22(25-17)29-10-2/h14-15,17-20H,9-13H2,1-8H3/t17-,18-,19+,20+/m0/s1
InChIKeyPYZXFSPCIPKEQG-VNTMZGSJSA-N
MW484.73 g/mol
LogP4.95
Rot. Bonds10

About (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine

(2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 87664416) has the molecular formula C23H40N4O3S2 and a molecular weight of 484.73 g/mol. Its IUPAC name is (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine
PubChem CID87664416
Molecular FormulaC23H40N4O3S2
Molecular Weight484.73 g/mol
Exact Mass484.25
IUPAC Name(2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1CSSC[C@@H]1N=C(OCC)[C@@H](C(C)C)N=C1C
InChIInChI=1S/C23H40N4O3S2/c1-9-28-21-18(26-23(30-11-3)20(27-21)15(6)7)13-32-31-12-17-16(8)24-19(14(4)5)22(25-17)29-10-2/h14-15,17-20H,9-13H2,1-8H3/t17-,18-,19+,20+/m0/s1
InChIKeyPYZXFSPCIPKEQG-VNTMZGSJSA-N
XLogP4.95
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.73
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine?
The IUPAC name of (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine (CID 87664416) is (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine.
What is the SMILES notation for (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine?
The canonical SMILES for (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine is CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1CSSC[C@@H]1N=C(OCC)[C@@H](C(C)C)N=C1C.
What is the InChIKey of (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine?
The InChIKey is PYZXFSPCIPKEQG-VNTMZGSJSA-N. The full InChI is InChI=1S/C23H40N4O3S2/c1-9-28-21-18(26-23(30-11-3)20(27-21)15(6)7)13-32-31-12-17-16(8)24-19(14(4)5)22(25-17)29-10-2/h14-15,17-20H,9-13H2,1-8H3/t17-,18-,19+,20+/m0/s1.
What are the key properties of (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine?
(2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 484.73 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 87664416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).