2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid

C28H44N4O8 — CID 139570247

IUPAC2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCc2ccc([N+](=O)[O-])cc2)C(=O)O)CC1
InChIInChI=1S/C28H44N4O8/c1-27(2,3)39-24(33)19-29-13-14-30(20-25(34)40-28(4,5)6)16-18-31(17-15-29)23(26(35)36)12-9-21-7-10-22(11-8-21)32(37)38/h7-8,10-11,23H,9,12-20H2,1-6H3,(H,35,36)
InChIKeyKQOZUYZGKNXAJO-UHFFFAOYSA-N
MW564.68 g/mol
LogP2.58
Rot. Bonds10

About 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid

2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid (PubChem CID 139570247) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
PubChem CID139570247
Molecular FormulaC28H44N4O8
Molecular Weight564.68 g/mol
Exact Mass564.32
IUPAC Name2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCc2ccc([N+](=O)[O-])cc2)C(=O)O)CC1
InChIInChI=1S/C28H44N4O8/c1-27(2,3)39-24(33)19-29-13-14-30(20-25(34)40-28(4,5)6)16-18-31(17-15-29)23(26(35)36)12-9-21-7-10-22(11-8-21)32(37)38/h7-8,10-11,23H,9,12-20H2,1-6H3,(H,35,36)
InChIKeyKQOZUYZGKNXAJO-UHFFFAOYSA-N
XLogP2.58
TPSA142.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 174172246
(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
4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide
CID 101404714
tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
CID 59622859
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
tert-butyl 2-[4-[(4-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetate
CID 126497740
acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde
CID 162031728
(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 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate
CID 59622840
2-acetyloxy-4-(4-nitrophenyl)butanoic acid
CID 21286801
carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid
CID 91017510

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid?
The IUPAC name of 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) is 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid?
The canonical SMILES for 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCc2ccc([N+](=O)[O-])cc2)C(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid?
The InChIKey is KQOZUYZGKNXAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O8/c1-27(2,3)39-24(33)19-29-13-14-30(20-25(34)40-28(4,5)6)16-18-31(17-15-29)23(26(35)36)12-9-21-7-10-22(11-8-21)32(37)38/h7-8,10-11,23H,9,12-20H2,1-6H3,(H,35,36).
What are the key properties of 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid?
2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid has a molecular weight of 564.68 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 139570247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).