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

C61H121N5O7 — CID 11967557

IUPACtert-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
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CC(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/C61H121N5O7/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-62(41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)50-55(67)51-63-42-44-64(52-56(68)71-59(3,4)5)46-48-66(54-58(70)73-61(9,10)11)49-47-65(45-43-63)53-57(69)72-60(6,7)8/h55,67H,12-54H2,1-11H3
InChIKeyADEFYCOCDCRVBS-UHFFFAOYSA-N
MW1036.67 g/mol
LogP12.86
Rot. Bonds40

About 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

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 (PubChem CID 11967557) has the molecular formula C61H121N5O7 and a molecular weight of 1036.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11967557
Molecular FormulaC61H121N5O7
Molecular Weight1036.67 g/mol
Exact Mass1035.93
IUPAC Nametert-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
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CC(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/C61H121N5O7/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-62(41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)50-55(67)51-63-42-44-64(52-56(68)71-59(3,4)5)46-48-66(54-58(70)73-61(9,10)11)49-47-65(45-43-63)53-57(69)72-60(6,7)8/h55,67H,12-54H2,1-11H3
InChIKeyADEFYCOCDCRVBS-UHFFFAOYSA-N
XLogP12.86
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.67
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CC(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-[3-(dihexadecylamino)-2-hydroxypropyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is ADEFYCOCDCRVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H121N5O7/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-62(41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)50-55(67)51-63-42-44-64(52-56(68)71-59(3,4)5)46-48-66(54-58(70)73-61(9,10)11)49-47-65(45-43-63)53-57(69)72-60(6,7)8/h55,67H,12-54H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 1036.67 g/mol, XLogP of 12.86, 40 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11967557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).