(2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid

C18H29F3N4O6S — CID 131801565

IUPAC(2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[NH3+][C@H](CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)[O-]
InChIInChI=1S/C16H28N4O4S.C2HF3O2/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14;3-2(4,5)1(6)7/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24);(H,6,7)/t10-,11-,12-,14-;/m1./s1
InChIKeyICPIMQLAGIDGFB-XSCHNBKYSA-N
MW486.51 g/mol
LogP-1.01
Rot. Bonds11

About (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid

(2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid (PubChem CID 131801565) has the molecular formula C18H29F3N4O6S and a molecular weight of 486.51 g/mol. Its IUPAC name is (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid
PubChem CID131801565
Molecular FormulaC18H29F3N4O6S
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name(2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[NH3+][C@H](CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)[O-]
InChIInChI=1S/C16H28N4O4S.C2HF3O2/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14;3-2(4,5)1(6)7/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24);(H,6,7)/t10-,11-,12-,14-;/m1./s1
InChIKeyICPIMQLAGIDGFB-XSCHNBKYSA-N
XLogP-1.01
TPSA175.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid
CID 15603995
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid
CID 23655956
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide
CID 21029191
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 51340998
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 124786589
N-(12,12-dihydroxy-6-oxododecyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 54290269
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid (CID 131801565) is (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[NH3+][C@H](CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)[O-].
What is the InChIKey of (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is ICPIMQLAGIDGFB-XSCHNBKYSA-N. The full InChI is InChI=1S/C16H28N4O4S.C2HF3O2/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14;3-2(4,5)1(6)7/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24);(H,6,7)/t10-,11-,12-,14-;/m1./s1.
What are the key properties of (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid?
(2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 486.51 g/mol, XLogP of -1.01, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131801565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).