6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide

C32H60N6O4S — CID 159511362

IUPAC6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide
SMILESC[C@@H](C(CC(C)(C)C)=NOCC(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NCN[C@@H]21)C(C)(C)C
InChIInChI=1S/C32H60N6O4S/c1-23(32(5,6)7)24(19-31(2,3)4)38-42-20-29(41)35-18-17-34-28(40)14-9-8-12-16-33-27(39)15-11-10-13-26-30-25(21-43-26)36-22-37-30/h23,25-26,30,36-37H,8-22H2,1-7H3,(H,33,39)(H,34,40)(H,35,41)/t23-,25-,26-,30-/m0/s1
InChIKeyMAQIONULALHEMY-UJOCQTKCSA-N
MW624.94 g/mol
LogP3.95
Rot. Bonds19

About 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide

6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide (PubChem CID 159511362) has the molecular formula C32H60N6O4S and a molecular weight of 624.94 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide.

Molecular Properties

Compound Name6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide
PubChem CID159511362
Molecular FormulaC32H60N6O4S
Molecular Weight624.94 g/mol
Exact Mass624.44
IUPAC Name6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide
SMILESC[C@@H](C(CC(C)(C)C)=NOCC(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NCN[C@@H]21)C(C)(C)C
InChIInChI=1S/C32H60N6O4S/c1-23(32(5,6)7)24(19-31(2,3)4)38-42-20-29(41)35-18-17-34-28(40)14-9-8-12-16-33-27(39)15-11-10-13-26-30-25(21-43-26)36-22-37-30/h23,25-26,30,36-37H,8-22H2,1-7H3,(H,33,39)(H,34,40)(H,35,41)/t23-,25-,26-,30-/m0/s1
InChIKeyMAQIONULALHEMY-UJOCQTKCSA-N
XLogP3.95
TPSA132.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.94
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide with MolForge

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Related Compounds

N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
CID 102519707
tert-butyl N-[(2S)-1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 54238794
6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide
CID 54118912
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
sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 24899065
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
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-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide
CID 143104149

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide?
The IUPAC name of 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide (CID 159511362) is 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide.
What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide?
The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide is C[C@@H](C(CC(C)(C)C)=NOCC(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NCN[C@@H]21)C(C)(C)C.
What is the InChIKey of 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide?
The InChIKey is MAQIONULALHEMY-UJOCQTKCSA-N. The full InChI is InChI=1S/C32H60N6O4S/c1-23(32(5,6)7)24(19-31(2,3)4)38-42-20-29(41)35-18-17-34-28(40)14-9-8-12-16-33-27(39)15-11-10-13-26-30-25(21-43-26)36-22-37-30/h23,25-26,30,36-37H,8-22H2,1-7H3,(H,33,39)(H,34,40)(H,35,41)/t23-,25-,26-,30-/m0/s1.
What are the key properties of 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide?
6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide has a molecular weight of 624.94 g/mol, XLogP of 3.95, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide is sourced from PubChem (CID 159511362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).