methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate

C18H31N3O4S — CID 87757658

IUPACmethyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C)[C@@H]21
InChIInChI=1S/C18H31N3O4S/c1-21-17-13(20-18(21)24)12-26-14(17)8-5-6-9-15(22)19-11-7-3-4-10-16(23)25-2/h13-14,17H,3-12H2,1-2H3,(H,19,22)(H,20,24)/t13-,14-,17-/m0/s1
InChIKeyIRNYDKQZZNFNRI-ZQIUZPCESA-N
MW385.53 g/mol
LogP1.90
Rot. Bonds11

About methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate

methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate (PubChem CID 87757658) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
PubChem CID87757658
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Namemethyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C)[C@@H]21
InChIInChI=1S/C18H31N3O4S/c1-21-17-13(20-18(21)24)12-26-14(17)8-5-6-9-15(22)19-11-7-3-4-10-16(23)25-2/h13-14,17H,3-12H2,1-2H3,(H,19,22)(H,20,24)/t13-,14-,17-/m0/s1
InChIKeyIRNYDKQZZNFNRI-ZQIUZPCESA-N
XLogP1.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate 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
3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 123171464
methyl 3-[2-[2-[2-[2-[5-(3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123708905
methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate
CID 158821854
methyl 5-(2-oxo-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 146286850
methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate
CID 58697300
6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide
CID 137203546
6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
CID 129149543
[(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
CID 139989803
3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 87756914
benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate
CID 56840336
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate?
The IUPAC name of methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate (CID 87757658) is methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate?
The canonical SMILES for methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C)[C@@H]21.
What is the InChIKey of methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate?
The InChIKey is IRNYDKQZZNFNRI-ZQIUZPCESA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-21-17-13(20-18(21)24)12-26-14(17)8-5-6-9-15(22)19-11-7-3-4-10-16(23)25-2/h13-14,17H,3-12H2,1-2H3,(H,19,22)(H,20,24)/t13-,14-,17-/m0/s1.
What are the key properties of methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate?
methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate has a molecular weight of 385.53 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate is sourced from PubChem (CID 87757658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).