dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate

C32H42N2O10 — CID 15813733

IUPACdimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate
SMILESCOC(=O)C1COC(=O)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC(C(=O)OC)NC(=O)C23CC4CC(CC(C4)(C2)C(=O)N1)C3
InChIInChI=1S/C32H42N2O10/c1-41-23(35)21-13-43-27(39)31-9-19-4-20(10-31)12-32(11-19,16-31)28(40)44-14-22(24(36)42-2)34-26(38)30-7-17-3-18(8-30)6-29(5-17,15-30)25(37)33-21/h17-22H,3-16H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyHEDPTTGCSPDVTQ-UHFFFAOYSA-N
MW614.69 g/mol
LogP1.58
Rot. Bonds2

About dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate

dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate (PubChem CID 15813733) has the molecular formula C32H42N2O10 and a molecular weight of 614.69 g/mol. Its IUPAC name is dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate
PubChem CID15813733
Molecular FormulaC32H42N2O10
Molecular Weight614.69 g/mol
Exact Mass614.28
IUPAC Namedimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate
SMILESCOC(=O)C1COC(=O)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC(C(=O)OC)NC(=O)C23CC4CC(CC(C4)(C2)C(=O)N1)C3
InChIInChI=1S/C32H42N2O10/c1-41-23(35)21-13-43-27(39)31-9-19-4-20(10-31)12-32(11-19,16-31)28(40)44-14-22(24(36)42-2)34-26(38)30-7-17-3-18(8-30)6-29(5-17,15-30)25(37)33-21/h17-22H,3-16H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyHEDPTTGCSPDVTQ-UHFFFAOYSA-N
XLogP1.58
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate?
The IUPAC name of dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate (CID 15813733) is dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate.
What is the SMILES notation for dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate?
The canonical SMILES for dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate is COC(=O)C1COC(=O)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC(C(=O)OC)NC(=O)C23CC4CC(CC(C4)(C2)C(=O)N1)C3.
What is the InChIKey of dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate?
The InChIKey is HEDPTTGCSPDVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O10/c1-41-23(35)21-13-43-27(39)31-9-19-4-20(10-31)12-32(11-19,16-31)28(40)44-14-22(24(36)42-2)34-26(38)30-7-17-3-18(8-30)6-29(5-17,15-30)25(37)33-21/h17-22H,3-16H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate?
dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate has a molecular weight of 614.69 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,7,15,20-tetraoxo-3,19-dioxa-6,16-diazaheptacyclo[19.5.1.11,23.18,12.18,14.110,14.121,25]dotriacontane-5,17-dicarboxylate is sourced from PubChem (CID 15813733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).