(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

C15H24N4O5S — CID 90687858

IUPAC(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
SMILESNC(=O)CC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
InChIInChI=1S/C15H24N4O5S/c16-11(20)6-5-8(14(22)23)17-12(21)4-2-1-3-10-13-9(7-25-10)18-15(24)19-13/h8-10,13H,1-7H2,(H2,16,20)(H,17,21)(H,22,23)(H2,18,19,24)/t8-,9-,10-,13-/m0/s1
InChIKeyGIALDFRJMXKCOE-YVNDNENWSA-N
MW372.45 g/mol
LogP-0.45
Rot. Bonds10

About (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

(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 (PubChem CID 90687858) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90687858
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Name(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
SMILESNC(=O)CC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
InChIInChI=1S/C15H24N4O5S/c16-11(20)6-5-8(14(22)23)17-12(21)4-2-1-3-10-13-9(7-25-10)18-15(24)19-13/h8-10,13H,1-7H2,(H2,16,20)(H,17,21)(H,22,23)(H2,18,19,24)/t8-,9-,10-,13-/m0/s1
InChIKeyGIALDFRJMXKCOE-YVNDNENWSA-N
XLogP-0.45
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid
CID 87391042
2-[[(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-oxopentanoyl]amino]acetic acid
CID 71545093
(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
(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 134824489
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-7-amino-7-oxoheptanoic acid
CID 123858691
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
(2R)-6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 124514803
N-(1-hydroxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747045
5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)pentanamide
CID 146474503
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
N-(1-methoxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747035

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)CC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O.
What is the InChIKey of (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?
The InChIKey is GIALDFRJMXKCOE-YVNDNENWSA-N. The full InChI is InChI=1S/C15H24N4O5S/c16-11(20)6-5-8(14(22)23)17-12(21)4-2-1-3-10-13-9(7-25-10)18-15(24)19-13/h8-10,13H,1-7H2,(H2,16,20)(H,17,21)(H,22,23)(H2,18,19,24)/t8-,9-,10-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.45 g/mol, XLogP of -0.45, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90687858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).