2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

C18H33N5O3S — CID 122236782

IUPAC2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
SMILESCCNC(=O)C(N)CCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C18H33N5O3S/c1-2-20-17(25)12(19)7-5-6-10-21-15(24)9-4-3-8-14-16-13(11-27-14)22-18(26)23-16/h12-14,16H,2-11,19H2,1H3,(H,20,25)(H,21,24)(H2,22,23,26)
InChIKeyVKQNZEASMILCKT-UHFFFAOYSA-N
MW399.56 g/mol
LogP0.46
Rot. Bonds12

About 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (PubChem CID 122236782) has the molecular formula C18H33N5O3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

Molecular Properties

Compound Name2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
PubChem CID122236782
Molecular FormulaC18H33N5O3S
Molecular Weight399.56 g/mol
Exact Mass399.23
IUPAC Name2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
SMILESCCNC(=O)C(N)CCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C18H33N5O3S/c1-2-20-17(25)12(19)7-5-6-10-21-15(24)9-4-3-8-14-16-13(11-27-14)22-18(26)23-16/h12-14,16H,2-11,19H2,1H3,(H,20,25)(H,21,24)(H2,22,23,26)
InChIKeyVKQNZEASMILCKT-UHFFFAOYSA-N
XLogP0.46
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide with MolForge

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Related Compounds

(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-aminohexanamide
CID 175701438
tert-butyl N-[6-[[6-[[(5S)-6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 118501322
6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum
CID 58992293
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
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-[6-[[(E)-but-2-enoyl]amino]hexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 178169161
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
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?
The IUPAC name of 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (CID 122236782) is 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.
What is the SMILES notation for 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?
The canonical SMILES for 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is CCNC(=O)C(N)CCCCNC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?
The InChIKey is VKQNZEASMILCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3S/c1-2-20-17(25)12(19)7-5-6-10-21-15(24)9-4-3-8-14-16-13(11-27-14)22-18(26)23-16/h12-14,16H,2-11,19H2,1H3,(H,20,25)(H,21,24)(H2,22,23,26).
What are the key properties of 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?
2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide has a molecular weight of 399.56 g/mol, XLogP of 0.46, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is sourced from PubChem (CID 122236782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).