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

C16H30N4O2S — CID 119607603

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)pentanamide
SMILESCC(C)C(C)(CN)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C16H30N4O2S/c1-10(2)16(3,9-17)20-13(21)7-5-4-6-12-14-11(8-23-12)18-15(22)19-14/h10-12,14H,4-9,17H2,1-3H3,(H,20,21)(H2,18,19,22)/t11-,12-,14-,16?/m0/s1
InChIKeyKHCTVGJQPBCVQG-PYQRVFGBSA-N
MW342.51 g/mol
LogP1.20
Rot. Bonds8

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)pentanamide (PubChem CID 119607603) has the molecular formula C16H30N4O2S and a molecular weight of 342.51 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-(1-amino-2,3-dimethylbutan-2-yl)pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)pentanamide
PubChem CID119607603
Molecular FormulaC16H30N4O2S
Molecular Weight342.51 g/mol
Exact Mass342.21
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)pentanamide
SMILESCC(C)C(C)(CN)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C16H30N4O2S/c1-10(2)16(3,9-17)20-13(21)7-5-4-6-12-14-11(8-23-12)18-15(22)19-14/h10-12,14H,4-9,17H2,1-3H3,(H,20,21)(H2,18,19,22)/t11-,12-,14-,16?/m0/s1
InChIKeyKHCTVGJQPBCVQG-PYQRVFGBSA-N
XLogP1.20
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-tert-butylpentanamide
CID 47337564
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(2,4,4-trimethyl-5-oxohexan-2-yl)pentanamide
CID 91471777
N'-methyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanehydrazide
CID 23555860
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
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
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
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-(1-amino-2,3-dimethylbutan-2-yl)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-(1-amino-2,3-dimethylbutan-2-yl)pentanamide (CID 119607603) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)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-(1-amino-2,3-dimethylbutan-2-yl)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-(1-amino-2,3-dimethylbutan-2-yl)pentanamide is CC(C)C(C)(CN)NC(=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-(1-amino-2,3-dimethylbutan-2-yl)pentanamide?
The InChIKey is KHCTVGJQPBCVQG-PYQRVFGBSA-N. The full InChI is InChI=1S/C16H30N4O2S/c1-10(2)16(3,9-17)20-13(21)7-5-4-6-12-14-11(8-23-12)18-15(22)19-14/h10-12,14H,4-9,17H2,1-3H3,(H,20,21)(H2,18,19,22)/t11-,12-,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-(1-amino-2,3-dimethylbutan-2-yl)pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)pentanamide has a molecular weight of 342.51 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 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-(1-amino-2,3-dimethylbutan-2-yl)pentanamide is sourced from PubChem (CID 119607603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).