[(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C28H41N3O3S — CID 142456656

IUPAC[(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCCC[C@@]12CCN(C)C(Cc3ccc(OC(=O)CCCCC4SCC5NC(=O)NC54)cc31)C2C
InChIInChI=1S/C28H41N3O3S/c1-4-5-12-28-13-14-31(3)23(18(28)2)15-19-10-11-20(16-21(19)28)34-25(32)9-7-6-8-24-26-22(17-35-24)29-27(33)30-26/h10-11,16,18,22-24,26H,4-9,12-15,17H2,1-3H3,(H2,29,30,33)/t18?,22?,23?,24?,26?,28-/m0/s1
InChIKeyADWFHGRBEDHCRH-GXCBWGAZSA-N
MW499.72 g/mol
LogP4.64
Rot. Bonds9

About [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

[(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 142456656) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name[(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID142456656
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Name[(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCCC[C@@]12CCN(C)C(Cc3ccc(OC(=O)CCCCC4SCC5NC(=O)NC54)cc31)C2C
InChIInChI=1S/C28H41N3O3S/c1-4-5-12-28-13-14-31(3)23(18(28)2)15-19-10-11-20(16-21(19)28)34-25(32)9-7-6-8-24-26-22(17-35-24)29-27(33)30-26/h10-11,16,18,22-24,26H,4-9,12-15,17H2,1-3H3,(H2,29,30,33)/t18?,22?,23?,24?,26?,28-/m0/s1
InChIKeyADWFHGRBEDHCRH-GXCBWGAZSA-N
XLogP4.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 142456656) is [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is CCCC[C@@]12CCN(C)C(Cc3ccc(OC(=O)CCCCC4SCC5NC(=O)NC54)cc31)C2C.
What is the InChIKey of [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is ADWFHGRBEDHCRH-GXCBWGAZSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-4-5-12-28-13-14-31(3)23(18(28)2)15-19-10-11-20(16-21(19)28)34-25(32)9-7-6-8-24-26-22(17-35-24)29-27(33)30-26/h10-11,16,18,22-24,26H,4-9,12-15,17H2,1-3H3,(H2,29,30,33)/t18?,22?,23?,24?,26?,28-/m0/s1.
What are the key properties of [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
[(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 499.72 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 142456656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).