dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane

C70H106N10O12 — CID 157237271

IUPACdibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane
SMILESC1CCNCCNCCNCC1.CC(C)(C)OC(=O)CN1CCN(C(=O)OCc2ccccc2)CCN(CC(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)C1CNCCN(C(=O)OCc2ccccc2)CCCCCN1
InChIInChI=1S/C36H52N4O8.C25H33N3O4.C9H21N3/c1-35(2,3)47-31(41)25-37-17-21-39(33(43)45-27-29-13-9-7-10-14-29)23-19-38(26-32(42)48-36(4,5)6)20-24-40(22-18-37)34(44)46-28-30-15-11-8-12-16-30;29-24(31-19-21-10-4-1-5-11-21)23-18-26-15-17-28(16-9-3-8-14-27-23)25(30)32-20-22-12-6-2-7-13-22;1-2-4-10-6-8-12-9-7-11-5-3-1/h7-16H,17-28H2,1-6H3;1-2,4-7,10-13,23,26-27H,3,8-9,14-20H2;10-12H,1-9H2
InChIKeyAUUBBPLRSURTNP-UHFFFAOYSA-N
MW1279.68 g/mol
LogP7.60
Rot. Bonds13

About dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane

dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane (PubChem CID 157237271) has the molecular formula C70H106N10O12 and a molecular weight of 1279.68 g/mol. Its IUPAC name is dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane.

Molecular Properties

Compound Namedibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane
PubChem CID157237271
Molecular FormulaC70H106N10O12
Molecular Weight1279.68 g/mol
Exact Mass1278.80
IUPAC Namedibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane
SMILESC1CCNCCNCCNCC1.CC(C)(C)OC(=O)CN1CCN(C(=O)OCc2ccccc2)CCN(CC(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)C1CNCCN(C(=O)OCc2ccccc2)CCCCCN1
InChIInChI=1S/C36H52N4O8.C25H33N3O4.C9H21N3/c1-35(2,3)47-31(41)25-37-17-21-39(33(43)45-27-29-13-9-7-10-14-29)23-19-38(26-32(42)48-36(4,5)6)20-24-40(22-18-37)34(44)46-28-30-15-11-8-12-16-30;29-24(31-19-21-10-4-1-5-11-21)23-18-26-15-17-28(16-9-3-8-14-27-23)25(30)32-20-22-12-6-2-7-13-22;1-2-4-10-6-8-12-9-7-11-5-3-1/h7-16H,17-28H2,1-6H3;1-2,4-7,10-13,23,26-27H,3,8-9,14-20H2;10-12H,1-9H2
InChIKeyAUUBBPLRSURTNP-UHFFFAOYSA-N
XLogP7.60
TPSA234.15 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.68
LogP ≤ 57.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate
CID 122461734
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
CID 163378131
benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane
CID 159207468
benzyl piperidine-1-carboxylate
CID 158057698
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
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate
CID 160553171
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane?
The IUPAC name of dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane (CID 157237271) is dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane.
What is the SMILES notation for dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane?
The canonical SMILES for dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane is C1CCNCCNCCNCC1.CC(C)(C)OC(=O)CN1CCN(C(=O)OCc2ccccc2)CCN(CC(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)C1CNCCN(C(=O)OCc2ccccc2)CCCCCN1.
What is the InChIKey of dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane?
The InChIKey is AUUBBPLRSURTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O8.C25H33N3O4.C9H21N3/c1-35(2,3)47-31(41)25-37-17-21-39(33(43)45-27-29-13-9-7-10-14-29)23-19-38(26-32(42)48-36(4,5)6)20-24-40(22-18-37)34(44)46-28-30-15-11-8-12-16-30;29-24(31-19-21-10-4-1-5-11-21)23-18-26-15-17-28(16-9-3-8-14-27-23)25(30)32-20-22-12-6-2-7-13-22;1-2-4-10-6-8-12-9-7-11-5-3-1/h7-16H,17-28H2,1-6H3;1-2,4-7,10-13,23,26-27H,3,8-9,14-20H2;10-12H,1-9H2.
What are the key properties of dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane?
dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane has a molecular weight of 1279.68 g/mol, XLogP of 7.60, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane is sourced from PubChem (CID 157237271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).