6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide

C19H34N4O5S3 — CID 87518912

IUPAC6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCCS(=O)(O)=S
InChIInChI=1S/C19H34N4O5S3/c24-16(21-11-6-12-31(27,28)29)8-2-1-5-10-20-17(25)9-4-3-7-15-18-14(13-30-15)22-19(26)23-18/h14-15,18H,1-13H2,(H,20,25)(H,21,24)(H2,22,23,26)(H,27,28,29)/t14-,15-,18-/m0/s1
InChIKeyLMNHXPSIHOQFED-MPGHIAIKSA-N
MW494.71 g/mol
LogP1.11
Rot. Bonds15

About 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide (PubChem CID 87518912) has the molecular formula C19H34N4O5S3 and a molecular weight of 494.71 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide.

Molecular Properties

Compound Name6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide
PubChem CID87518912
Molecular FormulaC19H34N4O5S3
Molecular Weight494.71 g/mol
Exact Mass494.17
IUPAC Name6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCCS(=O)(O)=S
InChIInChI=1S/C19H34N4O5S3/c24-16(21-11-6-12-31(27,28)29)8-2-1-5-10-20-17(25)9-4-3-7-15-18-14(13-30-15)22-19(26)23-18/h14-15,18H,1-13H2,(H,20,25)(H,21,24)(H2,22,23,26)(H,27,28,29)/t14-,15-,18-/m0/s1
InChIKeyLMNHXPSIHOQFED-MPGHIAIKSA-N
XLogP1.11
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 51.11
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 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide with MolForge

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Related Compounds

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
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-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
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
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide
CID 178169159
N-(2-methylsulfonylsulfanylethyl)-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
CID 46783410
6-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]hexanamide
CID 95709939
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide?
The IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide (CID 87518912) is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide.
What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide?
The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCCS(=O)(O)=S.
What is the InChIKey of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide?
The InChIKey is LMNHXPSIHOQFED-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H34N4O5S3/c24-16(21-11-6-12-31(27,28)29)8-2-1-5-10-20-17(25)9-4-3-7-15-18-14(13-30-15)22-19(26)23-18/h14-15,18H,1-13H2,(H,20,25)(H,21,24)(H2,22,23,26)(H,27,28,29)/t14-,15-,18-/m0/s1.
What are the key properties of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide?
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide has a molecular weight of 494.71 g/mol, XLogP of 1.11, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide is sourced from PubChem (CID 87518912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).