[2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C38H46N3O8S+ — CID 177224951

IUPAC[2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)OCC(=O)OCOC(C(=O)OC2CC3C24CCC4[N+]32CCCC2)(c2ccccc2)c2ccccc2)N1
InChIInChI=1S/C38H45N3O8S/c42-32(16-8-7-15-28-34-27(23-50-28)39-36(45)40-34)46-22-33(43)47-24-48-38(25-11-3-1-4-12-25,26-13-5-2-6-14-26)35(44)49-31-21-30-37(31)18-17-29(37)41(30)19-9-10-20-41/h1-6,11-14,27-31,34H,7-10,15-24H2,(H-,39,40,45)/p+1/t27-,28-,29?,30?,31?,34-,37?/m0/s1
InChIKeyALOYEBJBWQWYMF-YFCNTCMRSA-O
MW704.87 g/mol
LogP4.17
Rot. Bonds14

About [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 177224951) has the molecular formula C38H46N3O8S+ and a molecular weight of 704.87 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID177224951
Molecular FormulaC38H46N3O8S+
Molecular Weight704.87 g/mol
Exact Mass704.30
IUPAC Name[2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)OCC(=O)OCOC(C(=O)OC2CC3C24CCC4[N+]32CCCC2)(c2ccccc2)c2ccccc2)N1
InChIInChI=1S/C38H45N3O8S/c42-32(16-8-7-15-28-34-27(23-50-28)39-36(45)40-34)46-22-33(43)47-24-48-38(25-11-3-1-4-12-25,26-13-5-2-6-14-26)35(44)49-31-21-30-37(31)18-17-29(37)41(30)19-9-10-20-41/h1-6,11-14,27-31,34H,7-10,15-24H2,(H-,39,40,45)/p+1/t27-,28-,29?,30?,31?,34-,37?/m0/s1
InChIKeyALOYEBJBWQWYMF-YFCNTCMRSA-O
XLogP4.17
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.87
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate with MolForge

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Related Compounds

spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
CID 177225920
tritylsulfanyl 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 140802201
spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate
CID 177225283
(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride
CID 172566690
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
[3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 102160114
6-aminohexyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87676493
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
[4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 42928921
2-(9-oxoacridin-10-yl)ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 102383349

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 177224951) is [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)OCC(=O)OCOC(C(=O)OC2CC3C24CCC4[N+]32CCCC2)(c2ccccc2)c2ccccc2)N1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is ALOYEBJBWQWYMF-YFCNTCMRSA-O. The full InChI is InChI=1S/C38H45N3O8S/c42-32(16-8-7-15-28-34-27(23-50-28)39-36(45)40-34)46-22-33(43)47-24-48-38(25-11-3-1-4-12-25,26-13-5-2-6-14-26)35(44)49-31-21-30-37(31)18-17-29(37)41(30)19-9-10-20-41/h1-6,11-14,27-31,34H,7-10,15-24H2,(H-,39,40,45)/p+1/t27-,28-,29?,30?,31?,34-,37?/m0/s1.
What are the key properties of [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
[2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 704.87 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 177224951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).