5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide

C12H23BrN4O3S — CID 87338970

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide
SMILESBr.NCC(N)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
InChIInChI=1S/C12H22N4O3S.BrH/c13-4-7(14)6(11(17)18)2-1-3-9-10-8(5-20-9)15-12(19)16-10;/h6-10H,1-5,13-14H2,(H,17,18)(H2,15,16,19);1H/t6?,7?,8-,9-,10-;/m0./s1
InChIKeyVESWRVMFMNHJGK-KUVMSMORSA-N
MW383.31 g/mol
LogP-0.11
Rot. Bonds7

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide (PubChem CID 87338970) has the molecular formula C12H23BrN4O3S and a molecular weight of 383.31 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]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide
PubChem CID87338970
Molecular FormulaC12H23BrN4O3S
Molecular Weight383.31 g/mol
Exact Mass382.07
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide
SMILESBr.NCC(N)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
InChIInChI=1S/C12H22N4O3S.BrH/c13-4-7(14)6(11(17)18)2-1-3-9-10-8(5-20-9)15-12(19)16-10;/h6-10H,1-5,13-14H2,(H,17,18)(H2,15,16,19);1H/t6?,7?,8-,9-,10-;/m0./s1
InChIKeyVESWRVMFMNHJGK-KUVMSMORSA-N
XLogP-0.11
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid
CID 54190060
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
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;2-aminoacetic acid
CID 135305544
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
(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
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-[(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
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035

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]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide (CID 87338970) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide.
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]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide is Br.NCC(N)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide?
The InChIKey is VESWRVMFMNHJGK-KUVMSMORSA-N. The full InChI is InChI=1S/C12H22N4O3S.BrH/c13-4-7(14)6(11(17)18)2-1-3-9-10-8(5-20-9)15-12(19)16-10;/h6-10H,1-5,13-14H2,(H,17,18)(H2,15,16,19);1H/t6?,7?,8-,9-,10-;/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]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide has a molecular weight of 383.31 g/mol, XLogP of -0.11, 7 rotatable bonds, 5 hydrogen bond donors, and 5 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]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide is sourced from PubChem (CID 87338970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).