methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate

C22H38N2O7S — CID 87674528

IUPACmethyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate
SMILESCOC(=O)C(CCCC1SC[C@@H]2NC(=O)N[C@H]12)[C@@]1(C)OC(C)(C)[C@@](C)(O)C(C)(O)C1(C)O
InChIInChI=1S/C22H38N2O7S/c1-18(2)20(4,27)22(6,29)21(5,28)19(3,31-18)12(16(25)30-7)9-8-10-14-15-13(11-32-14)23-17(26)24-15/h12-15,27-29H,8-11H2,1-7H3,(H2,23,24,26)/t12?,13-,14?,15-,19+,20+,21?,22?/m0/s1
InChIKeyLZBFTESSGLURAE-AAXBZEKWSA-N
MW474.62 g/mol
LogP0.93
Rot. Bonds6

About methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate

methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate (PubChem CID 87674528) has the molecular formula C22H38N2O7S and a molecular weight of 474.62 g/mol. Its IUPAC name is methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate
PubChem CID87674528
Molecular FormulaC22H38N2O7S
Molecular Weight474.62 g/mol
Exact Mass474.24
IUPAC Namemethyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate
SMILESCOC(=O)C(CCCC1SC[C@@H]2NC(=O)N[C@H]12)[C@@]1(C)OC(C)(C)[C@@](C)(O)C(C)(O)C1(C)O
InChIInChI=1S/C22H38N2O7S/c1-18(2)20(4,27)22(6,29)21(5,28)19(3,31-18)12(16(25)30-7)9-8-10-14-15-13(11-32-14)23-17(26)24-15/h12-15,27-29H,8-11H2,1-7H3,(H2,23,24,26)/t12?,13-,14?,15-,19+,20+,21?,22?/m0/s1
InChIKeyLZBFTESSGLURAE-AAXBZEKWSA-N
XLogP0.93
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate (CID 87674528) is methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate is COC(=O)C(CCCC1SC[C@@H]2NC(=O)N[C@H]12)[C@@]1(C)OC(C)(C)[C@@](C)(O)C(C)(O)C1(C)O.
What is the InChIKey of methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate?
The InChIKey is LZBFTESSGLURAE-AAXBZEKWSA-N. The full InChI is InChI=1S/C22H38N2O7S/c1-18(2)20(4,27)22(6,29)21(5,28)19(3,31-18)12(16(25)30-7)9-8-10-14-15-13(11-32-14)23-17(26)24-15/h12-15,27-29H,8-11H2,1-7H3,(H2,23,24,26)/t12?,13-,14?,15-,19+,20+,21?,22?/m0/s1.
What are the key properties of methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate?
methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate has a molecular weight of 474.62 g/mol, XLogP of 0.93, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate is sourced from PubChem (CID 87674528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).