dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate

C44H67N5O10 — CID 140685504

IUPACdibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate
SMILESCC(C)(C)CC(=O)ON1CCNCCN(CCNC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCN(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C44H67N5O10/c1-42(2,3)30-35(50)59-49-25-21-45-20-23-47(26-27-48(28-29-49)37(40(53)57-43(4,5)6)41(54)58-44(7,8)9)24-22-46-36(38(51)55-31-33-16-12-10-13-17-33)39(52)56-32-34-18-14-11-15-19-34/h10-19,36-37,45-46H,20-32H2,1-9H3
InChIKeyHTBUNYCERDGCLB-UHFFFAOYSA-N
MW826.05 g/mol
LogP3.89
Rot. Bonds15

About dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate

dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate (PubChem CID 140685504) has the molecular formula C44H67N5O10 and a molecular weight of 826.05 g/mol. Its IUPAC name is dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate
PubChem CID140685504
Molecular FormulaC44H67N5O10
Molecular Weight826.05 g/mol
Exact Mass825.49
IUPAC Namedibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate
SMILESCC(C)(C)CC(=O)ON1CCNCCN(CCNC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCN(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C44H67N5O10/c1-42(2,3)30-35(50)59-49-25-21-45-20-23-47(26-27-48(28-29-49)37(40(53)57-43(4,5)6)41(54)58-44(7,8)9)24-22-46-36(38(51)55-31-33-16-12-10-13-17-33)39(52)56-32-34-18-14-11-15-19-34/h10-19,36-37,45-46H,20-32H2,1-9H3
InChIKeyHTBUNYCERDGCLB-UHFFFAOYSA-N
XLogP3.89
TPSA165.28 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.05
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate with MolForge

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Related Compounds

piperazin-1-yl 3,3-dimethylbutanoate
CID 66914631
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CID 122461734
benzyl N-[2-(2-piperazin-1-ylethoxy)ethyl]carbamate
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methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate
CID 159262407
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126600141
1-phenyl-N-(2-piperazin-1-ylethyl)propan-2-amine
CID 21152799
2,2-dimethyl-3-phenyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
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benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182
benzyl N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]carbamate
CID 167312043
benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane
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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate?
The IUPAC name of dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate (CID 140685504) is dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate.
What is the SMILES notation for dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate?
The canonical SMILES for dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate is CC(C)(C)CC(=O)ON1CCNCCN(CCNC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCN(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate?
The InChIKey is HTBUNYCERDGCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N5O10/c1-42(2,3)30-35(50)59-49-25-21-45-20-23-47(26-27-48(28-29-49)37(40(53)57-43(4,5)6)41(54)58-44(7,8)9)24-22-46-36(38(51)55-31-33-16-12-10-13-17-33)39(52)56-32-34-18-14-11-15-19-34/h10-19,36-37,45-46H,20-32H2,1-9H3.
What are the key properties of dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate?
dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate has a molecular weight of 826.05 g/mol, XLogP of 3.89, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-7-(3,3-dimethylbutanoyloxy)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanedioate is sourced from PubChem (CID 140685504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).