6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C52H96N4O9S — CID 137470845

IUPAC6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCCCCCCCOC(=O)CCN(CCCCCCOC(=O)CCCCC1SCC2NC(=O)NC21)CCCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCCCCCCC
InChIInChI=1S/C52H96N4O9S/c1-4-7-10-13-17-24-41-63-48(58)31-37-55(34-23-16-20-27-40-62-47(57)30-22-21-29-46-51-45(44-66-46)53-52(61)54-51)35-28-36-56(38-32-49(59)64-42-25-18-14-11-8-5-2)39-33-50(60)65-43-26-19-15-12-9-6-3/h45-46,51H,4-44H2,1-3H3,(H2,53,54,61)
InChIKeyNHZYVCMHIDRACX-UHFFFAOYSA-N
MW953.43 g/mol
LogP10.69
Rot. Bonds46

About 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 137470845) has the molecular formula C52H96N4O9S and a molecular weight of 953.43 g/mol. Its IUPAC name is 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID137470845
Molecular FormulaC52H96N4O9S
Molecular Weight953.43 g/mol
Exact Mass952.69
IUPAC Name6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCCCCCCCOC(=O)CCN(CCCCCCOC(=O)CCCCC1SCC2NC(=O)NC21)CCCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCCCCCCC
InChIInChI=1S/C52H96N4O9S/c1-4-7-10-13-17-24-41-63-48(58)31-37-55(34-23-16-20-27-40-62-47(57)30-22-21-29-46-51-45(44-66-46)53-52(61)54-51)35-28-36-56(38-32-49(59)64-42-25-18-14-11-8-5-2)39-33-50(60)65-43-26-19-15-12-9-6-3/h45-46,51H,4-44H2,1-3H3,(H2,53,54,61)
InChIKeyNHZYVCMHIDRACX-UHFFFAOYSA-N
XLogP10.69
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.43
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate with MolForge

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Related Compounds

6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 174358947
6-aminohexyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87676493
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane
CID 157349030
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
[ethyl(2-sulfanylethyl)amino] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 171776028
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate
CID 121260422
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
2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid
CID 119204798

Frequently Asked Questions

What is the IUPAC name of 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 137470845) is 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is CCCCCCCCOC(=O)CCN(CCCCCCOC(=O)CCCCC1SCC2NC(=O)NC21)CCCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCCCCCCC.
What is the InChIKey of 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is NHZYVCMHIDRACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96N4O9S/c1-4-7-10-13-17-24-41-63-48(58)31-37-55(34-23-16-20-27-40-62-47(57)30-22-21-29-46-51-45(44-66-46)53-52(61)54-51)35-28-36-56(38-32-49(59)64-42-25-18-14-11-8-5-2)39-33-50(60)65-43-26-19-15-12-9-6-3/h45-46,51H,4-44H2,1-3H3,(H2,53,54,61).
What are the key properties of 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 953.43 g/mol, XLogP of 10.69, 46 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 137470845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).