dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

C32H44N4O5S2 — CID 90283833

IUPACdibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
SMILESO=C(CCCCC1CCSS1)N1CCN(C(=O)OCc2ccccc2)CCNCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H44N4O5S2/c37-30(14-8-7-13-29-15-24-42-43-29)34-20-22-35(31(38)40-25-27-9-3-1-4-10-27)18-16-33-17-19-36(23-21-34)32(39)41-26-28-11-5-2-6-12-28/h1-6,9-12,29,33H,7-8,13-26H2
InChIKeyHMSAGBBPQZSYFI-UHFFFAOYSA-N
MW628.86 g/mol
LogP5.41
Rot. Bonds9

About dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (PubChem CID 90283833) has the molecular formula C32H44N4O5S2 and a molecular weight of 628.86 g/mol. Its IUPAC name is dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
PubChem CID90283833
Molecular FormulaC32H44N4O5S2
Molecular Weight628.86 g/mol
Exact Mass628.28
IUPAC Namedibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
SMILESO=C(CCCCC1CCSS1)N1CCN(C(=O)OCc2ccccc2)CCNCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H44N4O5S2/c37-30(14-8-7-13-29-15-24-42-43-29)34-20-22-35(31(38)40-25-27-9-3-1-4-10-27)18-16-33-17-19-36(23-21-34)32(39)41-26-28-11-5-2-6-12-28/h1-6,9-12,29,33H,7-8,13-26H2
InChIKeyHMSAGBBPQZSYFI-UHFFFAOYSA-N
XLogP5.41
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The IUPAC name of dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (CID 90283833) is dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.
What is the SMILES notation for dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The canonical SMILES for dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is O=C(CCCCC1CCSS1)N1CCN(C(=O)OCc2ccccc2)CCNCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The InChIKey is HMSAGBBPQZSYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O5S2/c37-30(14-8-7-13-29-15-24-42-43-29)34-20-22-35(31(38)40-25-27-9-3-1-4-10-27)18-16-33-17-19-36(23-21-34)32(39)41-26-28-11-5-2-6-12-28/h1-6,9-12,29,33H,7-8,13-26H2.
What are the key properties of dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate has a molecular weight of 628.86 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is sourced from PubChem (CID 90283833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).