1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane

C27H57N7O3S — CID 144667878

IUPAC1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane
SMILESCC.CCCC(=O)NCCCCCC(=O)NCCCNCCCCNCCCN.O=C1NC2CSCC2N1
InChIInChI=1S/C20H43N5O2.C5H8N2OS.C2H6/c1-2-10-19(26)24-17-5-3-4-11-20(27)25-18-9-16-23-14-7-6-13-22-15-8-12-21;8-5-6-3-1-9-2-4(3)7-5;1-2/h22-23H,2-18,21H2,1H3,(H,24,26)(H,25,27);3-4H,1-2H2,(H2,6,7,8);1-2H3
InChIKeyDJACXUHKJYCEGZ-UHFFFAOYSA-N
MW559.87 g/mol
LogP2.09
Rot. Bonds20

About 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane

1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane (PubChem CID 144667878) has the molecular formula C27H57N7O3S and a molecular weight of 559.87 g/mol. Its IUPAC name is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane.

Molecular Properties

Compound Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane
PubChem CID144667878
Molecular FormulaC27H57N7O3S
Molecular Weight559.87 g/mol
Exact Mass559.42
IUPAC Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane
SMILESCC.CCCC(=O)NCCCCCC(=O)NCCCNCCCCNCCCN.O=C1NC2CSCC2N1
InChIInChI=1S/C20H43N5O2.C5H8N2OS.C2H6/c1-2-10-19(26)24-17-5-3-4-11-20(27)25-18-9-16-23-14-7-6-13-22-15-8-12-21;8-5-6-3-1-9-2-4(3)7-5;1-2/h22-23H,2-18,21H2,1H3,(H,24,26)(H,25,27);3-4H,1-2H2,(H2,6,7,8);1-2H3
InChIKeyDJACXUHKJYCEGZ-UHFFFAOYSA-N
XLogP2.09
TPSA149.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.87
LogP ≤ 52.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane with MolForge

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Related Compounds

(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
CID 10819608
1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide
CID 144732256
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(butanoylamino)pentanamide
CID 59104625
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
CID 6366527
2-amino-N-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-2,4,4-trimethylpentanamide
CID 178155005
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]butanamide
CID 58260252
6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid
CID 15603995
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(9-aminononyl)nonanamide
CID 154091260

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane?
The IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane (CID 144667878) is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane.
What is the SMILES notation for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane?
The canonical SMILES for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane is CC.CCCC(=O)NCCCCCC(=O)NCCCNCCCCNCCCN.O=C1NC2CSCC2N1.
What is the InChIKey of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane?
The InChIKey is DJACXUHKJYCEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5O2.C5H8N2OS.C2H6/c1-2-10-19(26)24-17-5-3-4-11-20(27)25-18-9-16-23-14-7-6-13-22-15-8-12-21;8-5-6-3-1-9-2-4(3)7-5;1-2/h22-23H,2-18,21H2,1H3,(H,24,26)(H,25,27);3-4H,1-2H2,(H2,6,7,8);1-2H3.
What are the key properties of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane?
1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane has a molecular weight of 559.87 g/mol, XLogP of 2.09, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane is sourced from PubChem (CID 144667878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).