2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid

C15H25N3O4S — CID 119204798

IUPAC2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C15H25N3O4S/c1-2-7-18(8-13(20)21)12(19)6-4-3-5-11-14-10(9-23-11)16-15(22)17-14/h10-11,14H,2-9H2,1H3,(H,20,21)(H2,16,17,22)/t10-,11-,14-/m0/s1
InChIKeyXUAGKELMZGYUKQ-MJVIPROJSA-N
MW343.45 g/mol
LogP1.04
Rot. Bonds9

About 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid

2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid (PubChem CID 119204798) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid
PubChem CID119204798
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C15H25N3O4S/c1-2-7-18(8-13(20)21)12(19)6-4-3-5-11-14-10(9-23-11)16-15(22)17-14/h10-11,14H,2-9H2,1H3,(H,20,21)(H2,16,17,22)/t10-,11-,14-/m0/s1
InChIKeyXUAGKELMZGYUKQ-MJVIPROJSA-N
XLogP1.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.04
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'}

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Related Compounds

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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide
CID 119531818
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
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
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
CID 175749247
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium
CID 88902611
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid?
The IUPAC name of 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) is 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid?
The InChIKey is XUAGKELMZGYUKQ-MJVIPROJSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-2-7-18(8-13(20)21)12(19)6-4-3-5-11-14-10(9-23-11)16-15(22)17-14/h10-11,14H,2-9H2,1H3,(H,20,21)(H2,16,17,22)/t10-,11-,14-/m0/s1.
What are the key properties of 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid?
2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid has a molecular weight of 343.45 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid is sourced from PubChem (CID 119204798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).