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

C34H50N6O8 — CID 50936681

IUPACtert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C34H50N6O8/c1-33(2,3)47-31(41)25-37-19-15-35(23-27-7-11-29(12-8-27)39(43)44)17-21-38(26-32(42)48-34(4,5)6)22-18-36(16-20-37)24-28-9-13-30(14-10-28)40(45)46/h7-14H,15-26H2,1-6H3
InChIKeyHBVGCQZTVBBABH-UHFFFAOYSA-N
MW670.81 g/mol
LogP4.11
Rot. Bonds10

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

tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 50936681) has the molecular formula C34H50N6O8 and a molecular weight of 670.81 g/mol. Its IUPAC name is tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID50936681
Molecular FormulaC34H50N6O8
Molecular Weight670.81 g/mol
Exact Mass670.37
IUPAC Nametert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C34H50N6O8/c1-33(2,3)47-31(41)25-37-19-15-35(23-27-7-11-29(12-8-27)39(43)44)17-21-38(26-32(42)48-34(4,5)6)22-18-36(16-20-37)24-28-9-13-30(14-10-28)40(45)46/h7-14H,15-26H2,1-6H3
InChIKeyHBVGCQZTVBBABH-UHFFFAOYSA-N
XLogP4.11
TPSA151.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[4-[(4-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetate
CID 126497740
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
CID 139570247
tert-butyl 2-[4-[[4-(methylamino)phenyl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134831321
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
CID 123695453
(4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate
CID 18790421
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol
CID 157150802
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 50936681) is tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is HBVGCQZTVBBABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O8/c1-33(2,3)47-31(41)25-37-19-15-35(23-27-7-11-29(12-8-27)39(43)44)17-21-38(26-32(42)48-34(4,5)6)22-18-36(16-20-37)24-28-9-13-30(14-10-28)40(45)46/h7-14H,15-26H2,1-6H3.
What are the key properties of tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 670.81 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 50936681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).