(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid

C16H28N4O4S — CID 22826394

IUPAC(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C16H28N4O4S/c17-9(4-3-5-10(18)15(22)23)12(21)6-1-2-7-13-14-11(8-25-13)19-16(24)20-14/h9-11,13-14H,1-8,17-18H2,(H,22,23)(H2,19,20,24)/t9?,10-,11-,13-,14-/m0/s1
InChIKeyBKCUSHSOLYKRJK-UCESMXHPSA-N
MW372.49 g/mol
LogP0.19
Rot. Bonds11

About (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid

(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid (PubChem CID 22826394) has the molecular formula C16H28N4O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid.

Molecular Properties

Compound Name(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid
PubChem CID22826394
Molecular FormulaC16H28N4O4S
Molecular Weight372.49 g/mol
Exact Mass372.18
IUPAC Name(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C16H28N4O4S/c17-9(4-3-5-10(18)15(22)23)12(21)6-1-2-7-13-14-11(8-25-13)19-16(24)20-14/h9-11,13-14H,1-8,17-18H2,(H,22,23)(H2,19,20,24)/t9?,10-,11-,13-,14-/m0/s1
InChIKeyBKCUSHSOLYKRJK-UCESMXHPSA-N
XLogP0.19
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid 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]pentanoic acid;2,6-diaminohexanoic acid
CID 87574909
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 157320363
6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum
CID 58992293
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
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
(2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid
CID 91170133
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
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
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]pentanoic acid;λ2-plumbane
CID 174156110
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid
CID 91271809

Frequently Asked Questions

What is the IUPAC name of (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid?
The IUPAC name of (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid (CID 22826394) is (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid.
What is the SMILES notation for (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid?
The canonical SMILES for (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid is NC(CCC[C@H](N)C(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid?
The InChIKey is BKCUSHSOLYKRJK-UCESMXHPSA-N. The full InChI is InChI=1S/C16H28N4O4S/c17-9(4-3-5-10(18)15(22)23)12(21)6-1-2-7-13-14-11(8-25-13)19-16(24)20-14/h9-11,13-14H,1-8,17-18H2,(H,22,23)(H2,19,20,24)/t9?,10-,11-,13-,14-/m0/s1.
What are the key properties of (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid?
(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid has a molecular weight of 372.49 g/mol, XLogP of 0.19, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid is sourced from PubChem (CID 22826394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).