dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

C38H42N14O8 — CID 162649777

IUPACdibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
SMILESNc1nc2c(ncn2CC(=O)N2CCN(C(=O)OCc3ccccc3)CCN(C(=O)Cn3cnc4c(=O)[nH]c(N)nc43)CCN(C(=O)OCc3ccccc3)CC2)c(=O)[nH]1
InChIInChI=1S/C38H42N14O8/c39-35-43-31-29(33(55)45-35)41-23-51(31)19-27(53)47-11-15-49(37(57)59-21-25-7-3-1-4-8-25)16-12-48(28(54)20-52-24-42-30-32(52)44-36(40)46-34(30)56)14-18-50(17-13-47)38(58)60-22-26-9-5-2-6-10-26/h1-10,23-24H,11-22H2,(H3,39,43,45,55)(H3,40,44,46,56)
InChIKeyCYOWYNRHKMITFG-UHFFFAOYSA-N
MW822.84 g/mol
LogP0.37
Rot. Bonds8

About dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (PubChem CID 162649777) has the molecular formula C38H42N14O8 and a molecular weight of 822.84 g/mol. Its IUPAC name is dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
PubChem CID162649777
Molecular FormulaC38H42N14O8
Molecular Weight822.84 g/mol
Exact Mass822.33
IUPAC Namedibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
SMILESNc1nc2c(ncn2CC(=O)N2CCN(C(=O)OCc3ccccc3)CCN(C(=O)Cn3cnc4c(=O)[nH]c(N)nc43)CCN(C(=O)OCc3ccccc3)CC2)c(=O)[nH]1
InChIInChI=1S/C38H42N14O8/c39-35-43-31-29(33(55)45-35)41-23-51(31)19-27(53)47-11-15-49(37(57)59-21-25-7-3-1-4-8-25)16-12-48(28(54)20-52-24-42-30-32(52)44-36(40)46-34(30)56)14-18-50(17-13-47)38(58)60-22-26-9-5-2-6-10-26/h1-10,23-24H,11-22H2,(H3,39,43,45,55)(H3,40,44,46,56)
InChIKeyCYOWYNRHKMITFG-UHFFFAOYSA-N
XLogP0.37
TPSA278.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.84
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The IUPAC name of dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (CID 162649777) is dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.
What is the SMILES notation for dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The canonical SMILES for dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is Nc1nc2c(ncn2CC(=O)N2CCN(C(=O)OCc3ccccc3)CCN(C(=O)Cn3cnc4c(=O)[nH]c(N)nc43)CCN(C(=O)OCc3ccccc3)CC2)c(=O)[nH]1.
What is the InChIKey of dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The InChIKey is CYOWYNRHKMITFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N14O8/c39-35-43-31-29(33(55)45-35)41-23-51(31)19-27(53)47-11-15-49(37(57)59-21-25-7-3-1-4-8-25)16-12-48(28(54)20-52-24-42-30-32(52)44-36(40)46-34(30)56)14-18-50(17-13-47)38(58)60-22-26-9-5-2-6-10-26/h1-10,23-24H,11-22H2,(H3,39,43,45,55)(H3,40,44,46,56).
What are the key properties of dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate has a molecular weight of 822.84 g/mol, XLogP of 0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is sourced from PubChem (CID 162649777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).