ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate

C49H87BrN8O9 — CID 123849328

IUPACditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(Cc2cc(CBr)cc(CN3CCNC(OC(C)(C)C)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)c2)CC1
InChIInChI=1S/C49H87BrN8O9/c1-45(2,3)63-40-36-58(44(62)67-49(13,14)15)29-28-57(43(61)66-48(10,11)12)27-22-53(19-18-52-40)34-38-30-37(33-50)31-39(32-38)35-54-23-25-55(41(59)64-46(4,5)6)20-16-51-17-21-56(26-24-54)42(60)65-47(7,8)9/h30-32,40,51-52H,16-29,33-36H2,1-15H3
InChIKeyMGSXSCYJTIPTLH-UHFFFAOYSA-N
MW1012.19 g/mol
LogP7.48
Rot. Bonds6

About ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate

ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate (PubChem CID 123849328) has the molecular formula C49H87BrN8O9 and a molecular weight of 1012.19 g/mol. Its IUPAC name is ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
PubChem CID123849328
Molecular FormulaC49H87BrN8O9
Molecular Weight1012.19 g/mol
Exact Mass1010.58
IUPAC Nameditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(Cc2cc(CBr)cc(CN3CCNC(OC(C)(C)C)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)c2)CC1
InChIInChI=1S/C49H87BrN8O9/c1-45(2,3)63-40-36-58(44(62)67-49(13,14)15)29-28-57(43(61)66-48(10,11)12)27-22-53(19-18-52-40)34-38-30-37(33-50)31-39(32-38)35-54-23-25-55(41(59)64-46(4,5)6)20-16-51-17-21-56(26-24-54)42(60)65-47(7,8)9/h30-32,40,51-52H,16-29,33-36H2,1-15H3
InChIKeyMGSXSCYJTIPTLH-UHFFFAOYSA-N
XLogP7.48
TPSA157.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.19
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate with MolForge

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Related Compounds

4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
CID 158128069
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 161179154
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid;4-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
CID 158060495
tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate
CID 162011189
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate (CID 123849328) is ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(Cc2cc(CBr)cc(CN3CCNC(OC(C)(C)C)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)c2)CC1.
What is the InChIKey of ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?
The InChIKey is MGSXSCYJTIPTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H87BrN8O9/c1-45(2,3)63-40-36-58(44(62)67-49(13,14)15)29-28-57(43(61)66-48(10,11)12)27-22-53(19-18-52-40)34-38-30-37(33-50)31-39(32-38)35-54-23-25-55(41(59)64-46(4,5)6)20-16-51-17-21-56(26-24-54)42(60)65-47(7,8)9/h30-32,40,51-52H,16-29,33-36H2,1-15H3.
What are the key properties of ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?
ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate has a molecular weight of 1012.19 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate is sourced from PubChem (CID 123849328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).