5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide

C22H42N4O4S — CID 156791282

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide
SMILESCNCCC(C)OCCC(C)(C)OCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C22H42N4O4S/c1-16(9-11-23-4)29-13-10-22(2,3)30-14-12-24-19(27)8-6-5-7-18-20-17(15-31-18)25-21(28)26-20/h16-18,20,23H,5-15H2,1-4H3,(H,24,27)(H2,25,26,28)/t16?,17-,18-,20-/m0/s1
InChIKeyMNRIXSAWTVVCDS-XXPVTVGNSA-N
MW458.67 g/mol
LogP2.03
Rot. Bonds16

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide (PubChem CID 156791282) has the molecular formula C22H42N4O4S and a molecular weight of 458.67 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide
PubChem CID156791282
Molecular FormulaC22H42N4O4S
Molecular Weight458.67 g/mol
Exact Mass458.29
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide
SMILESCNCCC(C)OCCC(C)(C)OCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C22H42N4O4S/c1-16(9-11-23-4)29-13-10-22(2,3)30-14-12-24-19(27)8-6-5-7-18-20-17(15-31-18)25-21(28)26-20/h16-18,20,23H,5-15H2,1-4H3,(H,24,27)(H2,25,26,28)/t16?,17-,18-,20-/m0/s1
InChIKeyMNRIXSAWTVVCDS-XXPVTVGNSA-N
XLogP2.03
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 52.03
H-Bond Donors ≤ 54
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 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide with MolForge

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Related Compounds

N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
4-methyl-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 142452024
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 56647427
tert-butyl N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 10600603
N-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(3-propan-2-yloxypropyl)pentanediamide
CID 139320333
tert-butyl N-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 58747046
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide (CID 156791282) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide is CNCCC(C)OCCC(C)(C)OCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide?
The InChIKey is MNRIXSAWTVVCDS-XXPVTVGNSA-N. The full InChI is InChI=1S/C22H42N4O4S/c1-16(9-11-23-4)29-13-10-22(2,3)30-14-12-24-19(27)8-6-5-7-18-20-17(15-31-18)25-21(28)26-20/h16-18,20,23H,5-15H2,1-4H3,(H,24,27)(H2,25,26,28)/t16?,17-,18-,20-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide has a molecular weight of 458.67 g/mol, XLogP of 2.03, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide is sourced from PubChem (CID 156791282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).