N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C26H46N4O4S — CID 143347452

IUPACN-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCC(=O)NC(CO)C/C=C/CCCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C26H46N4O4S/c1-20(32)28-21(18-31)14-10-8-6-4-2-3-5-7-9-13-17-27-24(33)16-12-11-15-23-25-22(19-35-23)29-26(34)30-25/h8,10,21-23,25,31H,2-7,9,11-19H2,1H3,(H,27,33)(H,28,32)(H2,29,30,34)/b10-8+
InChIKeyAIROWAUHXXNJMK-CSKARUKUSA-N
MW510.75 g/mol
LogP3.39
Rot. Bonds19

About N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 143347452) has the molecular formula C26H46N4O4S and a molecular weight of 510.75 g/mol. Its IUPAC name is N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID143347452
Molecular FormulaC26H46N4O4S
Molecular Weight510.75 g/mol
Exact Mass510.32
IUPAC NameN-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCC(=O)NC(CO)C/C=C/CCCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C26H46N4O4S/c1-20(32)28-21(18-31)14-10-8-6-4-2-3-5-7-9-13-17-27-24(33)16-12-11-15-23-25-22(19-35-23)29-26(34)30-25/h8,10,21-23,25,31H,2-7,9,11-19H2,1H3,(H,27,33)(H,28,32)(H2,29,30,34)/b10-8+
InChIKeyAIROWAUHXXNJMK-CSKARUKUSA-N
XLogP3.39
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.75
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 178169151
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-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 75228640
N-[(E)-17-amino-16,18-dihydroxyoctadec-14-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 167996223
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)pentanamide
CID 146474503
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 143347452) is N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CC(=O)NC(CO)C/C=C/CCCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is AIROWAUHXXNJMK-CSKARUKUSA-N. The full InChI is InChI=1S/C26H46N4O4S/c1-20(32)28-21(18-31)14-10-8-6-4-2-3-5-7-9-13-17-27-24(33)16-12-11-15-23-25-22(19-35-23)29-26(34)30-25/h8,10,21-23,25,31H,2-7,9,11-19H2,1H3,(H,27,33)(H,28,32)(H2,29,30,34)/b10-8+.
What are the key properties of N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 510.75 g/mol, XLogP of 3.39, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 143347452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).