5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide

C21H32N4O5S — CID 25212606

IUPAC5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide
SMILESCOc1c(NCCCCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c(=O)c1=O
InChIInChI=1S/C21H32N4O5S/c1-30-20-17(18(27)19(20)28)23-11-7-3-2-6-10-22-15(26)9-5-4-8-14-16-13(12-31-14)24-21(29)25-16/h13-14,16,23H,2-12H2,1H3,(H,22,26)(H2,24,25,29)/t13-,14-,16-/m1/s1
InChIKeyXRZPHGXPFAHMQU-IIAWOOMASA-N
MW452.58 g/mol
LogP1.11
Rot. Bonds14

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide (PubChem CID 25212606) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide.

Molecular Properties

Compound Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide
PubChem CID25212606
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide
SMILESCOc1c(NCCCCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c(=O)c1=O
InChIInChI=1S/C21H32N4O5S/c1-30-20-17(18(27)19(20)28)23-11-7-3-2-6-10-22-15(26)9-5-4-8-14-16-13(12-31-14)24-21(29)25-16/h13-14,16,23H,2-12H2,1H3,(H,22,26)(H2,24,25,29)/t13-,14-,16-/m1/s1
InChIKeyXRZPHGXPFAHMQU-IIAWOOMASA-N
XLogP1.11
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide with MolForge

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Related Compounds

methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
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
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide?
The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide (CID 25212606) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide.
What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide?
The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide is COc1c(NCCCCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c(=O)c1=O.
What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide?
The InChIKey is XRZPHGXPFAHMQU-IIAWOOMASA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-30-20-17(18(27)19(20)28)23-11-7-3-2-6-10-22-15(26)9-5-4-8-14-16-13(12-31-14)24-21(29)25-16/h13-14,16,23H,2-12H2,1H3,(H,22,26)(H2,24,25,29)/t13-,14-,16-/m1/s1.
What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide?
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide has a molecular weight of 452.58 g/mol, XLogP of 1.11, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide is sourced from PubChem (CID 25212606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).