dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate

C26H48N4O8 — CID 71196259

IUPACdimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate
SMILESCOC(=O)CC(C(=O)OC)N1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H48N4O8/c1-25(2,3)37-22(32)18-28-11-9-27-10-12-30(20(24(34)36-8)17-21(31)35-7)16-15-29(14-13-28)19-23(33)38-26(4,5)6/h20,27H,9-19H2,1-8H3
InChIKeyDJDNWMRRMHKTHN-UHFFFAOYSA-N
MW544.69 g/mol
LogP0.28
Rot. Bonds8

About dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate

dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate (PubChem CID 71196259) has the molecular formula C26H48N4O8 and a molecular weight of 544.69 g/mol. Its IUPAC name is dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate
PubChem CID71196259
Molecular FormulaC26H48N4O8
Molecular Weight544.69 g/mol
Exact Mass544.35
IUPAC Namedimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate
SMILESCOC(=O)CC(C(=O)OC)N1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H48N4O8/c1-25(2,3)37-22(32)18-28-11-9-27-10-12-30(20(24(34)36-8)17-21(31)35-7)16-15-29(14-13-28)19-23(33)38-26(4,5)6/h20,27H,9-19H2,1-8H3
InChIKeyDJDNWMRRMHKTHN-UHFFFAOYSA-N
XLogP0.28
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,5-diazacyclododecane;1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 167628059
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
CID 118026423
1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate
CID 162500907
2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate
CID 172575698
tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 70971706
dimethyl 2-pyrrolidin-1-ylbutanedioate
CID 4892838
3-methylpentan-3-yl 2-piperazin-1-ylacetate
CID 169025399
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58766314
tert-butyl 6-amino-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoate
CID 126600140
dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate
CID 155600332
ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate
CID 175481523

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate?
The IUPAC name of dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate (CID 71196259) is dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate.
What is the SMILES notation for dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate?
The canonical SMILES for dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate is COC(=O)CC(C(=O)OC)N1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate?
The InChIKey is DJDNWMRRMHKTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O8/c1-25(2,3)37-22(32)18-28-11-9-27-10-12-30(20(24(34)36-8)17-21(31)35-7)16-15-29(14-13-28)19-23(33)38-26(4,5)6/h20,27H,9-19H2,1-8H3.
What are the key properties of dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate?
dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate has a molecular weight of 544.69 g/mol, XLogP of 0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate is sourced from PubChem (CID 71196259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).