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

C19H25N3O4S — CID 119254495

IUPAC3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H25N3O4S/c23-16(20-10-13(18(24)25)12-6-2-1-3-7-12)9-5-4-8-15-17-14(11-27-15)21-19(26)22-17/h1-3,6-7,13-15,17H,4-5,8-11H2,(H,20,23)(H,24,25)(H2,21,22,26)/t13?,14-,15-,17-/m0/s1
InChIKeyAQIWHAQROOQFCI-KRGHPTQSSA-N
MW391.49 g/mol
LogP1.70
Rot. Bonds9

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

3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid (PubChem CID 119254495) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid
PubChem CID119254495
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H25N3O4S/c23-16(20-10-13(18(24)25)12-6-2-1-3-7-12)9-5-4-8-15-17-14(11-27-15)21-19(26)22-17/h1-3,6-7,13-15,17H,4-5,8-11H2,(H,20,23)(H,24,25)(H2,21,22,26)/t13?,14-,15-,17-/m0/s1
InChIKeyAQIWHAQROOQFCI-KRGHPTQSSA-N
XLogP1.70
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.70
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'}

Analyze 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid with MolForge

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Related Compounds

2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]benzoic acid
CID 175907968
N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide
CID 102352429
(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid
CID 119364194
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoic acid
CID 90687858
N-[7-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-amino-3-oxoheptyl]-2-iodoacetamide
CID 87220604
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079
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
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-(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
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid (CID 119254495) is 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid?
The InChIKey is AQIWHAQROOQFCI-KRGHPTQSSA-N. The full InChI is InChI=1S/C19H25N3O4S/c23-16(20-10-13(18(24)25)12-6-2-1-3-7-12)9-5-4-8-15-17-14(11-27-15)21-19(26)22-17/h1-3,6-7,13-15,17H,4-5,8-11H2,(H,20,23)(H,24,25)(H2,21,22,26)/t13?,14-,15-,17-/m0/s1.
What are the key properties of 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid?
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid has a molecular weight of 391.49 g/mol, XLogP of 1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).