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

C25H45N5O6S3 — CID 95709939

IUPAC6-[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
SMILESCS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12
InChIInChI=1S/C25H45N5O6S3/c1-39(35,36)38-17-16-28-23(33)12-5-3-9-14-26-21(31)11-4-2-8-15-27-22(32)13-7-6-10-20-24-19(18-37-20)29-25(34)30-24/h19-20,24H,2-18H2,1H3,(H,26,31)(H,27,32)(H,28,33)(H2,29,30,34)/t19-,20+,24-/m1/s1
InChIKeyRIKWYYNURUQHAI-JXALWOEJSA-N
MW607.87 g/mol
LogP1.87
Rot. Bonds21

About 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

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 (PubChem CID 95709939) has the molecular formula C25H45N5O6S3 and a molecular weight of 607.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID95709939
Molecular FormulaC25H45N5O6S3
Molecular Weight607.87 g/mol
Exact Mass607.25
IUPAC Name6-[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
SMILESCS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12
InChIInChI=1S/C25H45N5O6S3/c1-39(35,36)38-17-16-28-23(33)12-5-3-9-14-26-21(31)11-4-2-8-15-27-22(32)13-7-6-10-20-24-19(18-37-20)29-25(34)30-24/h19-20,24H,2-18H2,1H3,(H,26,31)(H,27,32)(H,28,33)(H2,29,30,34)/t19-,20+,24-/m1/s1
InChIKeyRIKWYYNURUQHAI-JXALWOEJSA-N
XLogP1.87
TPSA162.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.87
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
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
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-[(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
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
N-[6-[[(E)-but-2-enoyl]amino]hexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 178169161
N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 159549070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12.
What is the InChIKey of 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?
The InChIKey is RIKWYYNURUQHAI-JXALWOEJSA-N. The full InChI is InChI=1S/C25H45N5O6S3/c1-39(35,36)38-17-16-28-23(33)12-5-3-9-14-26-21(31)11-4-2-8-15-27-22(32)13-7-6-10-20-24-19(18-37-20)29-25(34)30-24/h19-20,24H,2-18H2,1H3,(H,26,31)(H,27,32)(H,28,33)(H2,29,30,34)/t19-,20+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 607.87 g/mol, XLogP of 1.87, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95709939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).