(3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane

C26H53N3O5S3Si — CID 159806348

IUPAC(3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane
SMILESCC(=O)[C@@H]1CC[C@@H]2CC[C@H](C)C(=O)N21.CC[SiH](CC)CC.N[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O.S.S.S
InChIInChI=1S/C11H17NO2.C9H14N2O3.C6H16Si.3H2S/c1-7-3-4-9-5-6-10(8(2)13)12(9)11(7)14;10-6-3-1-5-2-4-7(9(13)14)11(5)8(6)12;1-4-7(5-2)6-3;;;/h7,9-10H,3-6H2,1-2H3;5-7H,1-4,10H2,(H,13,14);7H,4-6H2,1-3H3;3*1H2/t7-,9-,10-;5-,6-,7-;;;;/m00..../s1
InChIKeyNKLGOTRJTNCUFB-FVYAPEQOSA-N
MW612.01 g/mol
LogP3.53
Rot. Bonds5

About (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane

(3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane (PubChem CID 159806348) has the molecular formula C26H53N3O5S3Si and a molecular weight of 612.01 g/mol. Its IUPAC name is (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane.

Molecular Properties

Compound Name(3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane
PubChem CID159806348
Molecular FormulaC26H53N3O5S3Si
Molecular Weight612.01 g/mol
Exact Mass611.29
IUPAC Name(3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane
SMILESCC(=O)[C@@H]1CC[C@@H]2CC[C@H](C)C(=O)N21.CC[SiH](CC)CC.N[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O.S.S.S
InChIInChI=1S/C11H17NO2.C9H14N2O3.C6H16Si.3H2S/c1-7-3-4-9-5-6-10(8(2)13)12(9)11(7)14;10-6-3-1-5-2-4-7(9(13)14)11(5)8(6)12;1-4-7(5-2)6-3;;;/h7,9-10H,3-6H2,1-2H3;5-7H,1-4,10H2,(H,13,14);7H,4-6H2,1-3H3;3*1H2/t7-,9-,10-;5-,6-,7-;;;;/m00..../s1
InChIKeyNKLGOTRJTNCUFB-FVYAPEQOSA-N
XLogP3.53
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.01
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane?
The IUPAC name of (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane (CID 159806348) is (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane.
What is the SMILES notation for (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane?
The canonical SMILES for (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane is CC(=O)[C@@H]1CC[C@@H]2CC[C@H](C)C(=O)N21.CC[SiH](CC)CC.N[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O.S.S.S.
What is the InChIKey of (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane?
The InChIKey is NKLGOTRJTNCUFB-FVYAPEQOSA-N. The full InChI is InChI=1S/C11H17NO2.C9H14N2O3.C6H16Si.3H2S/c1-7-3-4-9-5-6-10(8(2)13)12(9)11(7)14;10-6-3-1-5-2-4-7(9(13)14)11(5)8(6)12;1-4-7(5-2)6-3;;;/h7,9-10H,3-6H2,1-2H3;5-7H,1-4,10H2,(H,13,14);7H,4-6H2,1-3H3;3*1H2/t7-,9-,10-;5-,6-,7-;;;;/m00..../s1.
What are the key properties of (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane?
(3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane has a molecular weight of 612.01 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-3-acetyl-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;sulfane;triethylsilane is sourced from PubChem (CID 159806348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).