tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate

C43H75N5O8 — CID 102476587

IUPACtert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
SMILESCCCCCCCCCCCCNC(=O)COc1ccc2nc1CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C2
InChIInChI=1S/C43H75N5O8/c1-11-12-13-14-15-16-17-18-19-20-23-44-37(49)33-53-36-22-21-34-28-47(31-39(51)55-42(5,6)7)26-24-46(30-38(50)54-41(2,3)4)25-27-48(29-35(36)45-34)32-40(52)56-43(8,9)10/h21-22H,11-20,23-33H2,1-10H3,(H,44,49)
InChIKeyFDYBLJDOKVHMIP-UHFFFAOYSA-N
MW790.10 g/mol
LogP6.44
Rot. Bonds20

About tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate

tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate (PubChem CID 102476587) has the molecular formula C43H75N5O8 and a molecular weight of 790.10 g/mol. Its IUPAC name is tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
PubChem CID102476587
Molecular FormulaC43H75N5O8
Molecular Weight790.10 g/mol
Exact Mass789.56
IUPAC Nametert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
SMILESCCCCCCCCCCCCNC(=O)COc1ccc2nc1CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C2
InChIInChI=1S/C43H75N5O8/c1-11-12-13-14-15-16-17-18-19-20-23-44-37(49)33-53-36-22-21-34-28-47(31-39(51)55-42(5,6)7)26-24-46(30-38(50)54-41(2,3)4)25-27-48(29-35(36)45-34)32-40(52)56-43(8,9)10/h21-22H,11-20,23-33H2,1-10H3,(H,44,49)
InChIKeyFDYBLJDOKVHMIP-UHFFFAOYSA-N
XLogP6.44
TPSA139.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.10
LogP ≤ 56.44
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'}

Analyze tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate with MolForge

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Related Compounds

benzyl 12-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]dodecanoate
CID 168792985
2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
CID 58085161
N-octyl-2-(5,6,7,8-tetrahydroquinolin-4-yloxy)acetamide
CID 90640940
tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate
CID 177437879
N-hexyl-2-(2-methoxyphenoxy)acetamide
CID 19169780
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
CID 59492064
2-(2,5-dimethylphenoxy)-N-heptylacetamide
CID 3468528
[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium
CID 175685519
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
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
N-hexyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate?
The IUPAC name of tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate (CID 102476587) is tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate is CCCCCCCCCCCCNC(=O)COc1ccc2nc1CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate?
The InChIKey is FDYBLJDOKVHMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H75N5O8/c1-11-12-13-14-15-16-17-18-19-20-23-44-37(49)33-53-36-22-21-34-28-47(31-39(51)55-42(5,6)7)26-24-46(30-38(50)54-41(2,3)4)25-27-48(29-35(36)45-34)32-40(52)56-43(8,9)10/h21-22H,11-20,23-33H2,1-10H3,(H,44,49).
What are the key properties of tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate?
tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate has a molecular weight of 790.10 g/mol, XLogP of 6.44, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate is sourced from PubChem (CID 102476587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).