tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C38H74N4O7 — CID 11802838

IUPACtert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCCCCCCCCC(O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H74N4O7/c1-11-12-13-14-15-16-17-18-19-32(43)28-39-20-22-40(29-33(44)47-36(2,3)4)24-26-42(31-35(46)49-38(8,9)10)27-25-41(23-21-39)30-34(45)48-37(5,6)7/h32,43H,11-31H2,1-10H3
InChIKeyDNMLXDGOQCLHET-UHFFFAOYSA-N
MW699.03 g/mol
LogP5.12
Rot. Bonds17

About tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 11802838) has the molecular formula C38H74N4O7 and a molecular weight of 699.03 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID11802838
Molecular FormulaC38H74N4O7
Molecular Weight699.03 g/mol
Exact Mass698.56
IUPAC Nametert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCCCCCCCCC(O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H74N4O7/c1-11-12-13-14-15-16-17-18-19-32(43)28-39-20-22-40(29-33(44)47-36(2,3)4)24-26-42(31-35(46)49-38(8,9)10)27-25-41(23-21-39)30-34(45)48-37(5,6)7/h32,43H,11-31H2,1-10H3
InChIKeyDNMLXDGOQCLHET-UHFFFAOYSA-N
XLogP5.12
TPSA112.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.03
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[3-(dihexadecylamino)-2-hydroxypropyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 11967557
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
tert-butyl 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 102496935
(2R)-1-morpholin-4-ylnonan-2-ol
CID 15188058
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 167713259
(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
[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium
CID 132545798
1-piperazin-1-ylheptan-2-ol
CID 70501156
1-morpholin-4-ylheptan-2-ol
CID 15312312
tert-butyl (4S)-4-hydroxyoctanoate
CID 102278482
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 11802838) is tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCCCCCCCCCC(O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is DNMLXDGOQCLHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N4O7/c1-11-12-13-14-15-16-17-18-19-32(43)28-39-20-22-40(29-33(44)47-36(2,3)4)24-26-42(31-35(46)49-38(8,9)10)27-25-41(23-21-39)30-34(45)48-37(5,6)7/h32,43H,11-31H2,1-10H3.
What are the key properties of tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 699.03 g/mol, XLogP of 5.12, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 11802838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).