tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid

C21H38N4O6S — CID 89387541

IUPACtert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid
SMILESCCCCC(=O)N(CCOCCOCCN(C(=O)O)C(C)(C)C)C1SCC2NC(=O)NC21
InChIInChI=1S/C21H38N4O6S/c1-5-6-7-16(26)24(18-17-15(14-32-18)22-19(27)23-17)8-10-30-12-13-31-11-9-25(20(28)29)21(2,3)4/h15,17-18H,5-14H2,1-4H3,(H,28,29)(H2,22,23,27)
InChIKeyHEDCSAUDSCUDPC-UHFFFAOYSA-N
MW474.62 g/mol
LogP1.94
Rot. Bonds13

About tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid

tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid (PubChem CID 89387541) has the molecular formula C21H38N4O6S and a molecular weight of 474.62 g/mol. Its IUPAC name is tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid
PubChem CID89387541
Molecular FormulaC21H38N4O6S
Molecular Weight474.62 g/mol
Exact Mass474.25
IUPAC Nametert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid
SMILESCCCCC(=O)N(CCOCCOCCN(C(=O)O)C(C)(C)C)C1SCC2NC(=O)NC21
InChIInChI=1S/C21H38N4O6S/c1-5-6-7-16(26)24(18-17-15(14-32-18)22-19(27)23-17)8-10-30-12-13-31-11-9-25(20(28)29)21(2,3)4/h15,17-18H,5-14H2,1-4H3,(H,28,29)(H2,22,23,27)
InChIKeyHEDCSAUDSCUDPC-UHFFFAOYSA-N
XLogP1.94
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid (CID 89387541) is tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid is CCCCC(=O)N(CCOCCOCCN(C(=O)O)C(C)(C)C)C1SCC2NC(=O)NC21.
What is the InChIKey of tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid?
The InChIKey is HEDCSAUDSCUDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O6S/c1-5-6-7-16(26)24(18-17-15(14-32-18)22-19(27)23-17)8-10-30-12-13-31-11-9-25(20(28)29)21(2,3)4/h15,17-18H,5-14H2,1-4H3,(H,28,29)(H2,22,23,27).
What are the key properties of tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid?
tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid has a molecular weight of 474.62 g/mol, XLogP of 1.94, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[2-[2-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-pentanoylamino]ethoxy]ethoxy]ethyl]carbamic acid is sourced from PubChem (CID 89387541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).