5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide

C17H32N4O2S — CID 119659733

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide
SMILESCC(C)C(N)CCN(C)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C17H32N4O2S/c1-11(2)12(18)8-9-21(3)15(22)7-5-4-6-14-16-13(10-24-14)19-17(23)20-16/h11-14,16H,4-10,18H2,1-3H3,(H2,19,20,23)/t12?,13-,14-,16-/m0/s1
InChIKeyJOXKOVPIVZJQOW-YIGWGJNQSA-N
MW356.54 g/mol
LogP1.54
Rot. Bonds9

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide (PubChem CID 119659733) has the molecular formula C17H32N4O2S and a molecular weight of 356.54 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-(3-amino-4-methylpentyl)-N-methylpentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide
PubChem CID119659733
Molecular FormulaC17H32N4O2S
Molecular Weight356.54 g/mol
Exact Mass356.22
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide
SMILESCC(C)C(N)CCN(C)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C17H32N4O2S/c1-11(2)12(18)8-9-21(3)15(22)7-5-4-6-14-16-13(10-24-14)19-17(23)20-16/h11-14,16H,4-10,18H2,1-3H3,(H2,19,20,23)/t12?,13-,14-,16-/m0/s1
InChIKeyJOXKOVPIVZJQOW-YIGWGJNQSA-N
XLogP1.54
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-amino-4-methylpentyl)-N-methylpentanamide with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 22942189
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid
CID 119204798
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid
CID 119954880
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid
CID 141242953
S-amino 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanethioate
CID 118335150
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330

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-(3-amino-4-methylpentyl)-N-methylpentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide (CID 119659733) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide.
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-(3-amino-4-methylpentyl)-N-methylpentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide is CC(C)C(N)CCN(C)C(=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-(3-amino-4-methylpentyl)-N-methylpentanamide?
The InChIKey is JOXKOVPIVZJQOW-YIGWGJNQSA-N. The full InChI is InChI=1S/C17H32N4O2S/c1-11(2)12(18)8-9-21(3)15(22)7-5-4-6-14-16-13(10-24-14)19-17(23)20-16/h11-14,16H,4-10,18H2,1-3H3,(H2,19,20,23)/t12?,13-,14-,16-/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-(3-amino-4-methylpentyl)-N-methylpentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide has a molecular weight of 356.54 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 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-(3-amino-4-methylpentyl)-N-methylpentanamide is sourced from PubChem (CID 119659733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).