4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C27H49N3O8 — CID 58038836

IUPAC4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H49N3O8/c1-25(2,3)36-22(33)18-28-12-13-29(19-23(34)37-26(4,5)6)15-17-30(16-14-28)20(10-11-21(31)32)24(35)38-27(7,8)9/h20H,10-19H2,1-9H3,(H,31,32)
InChIKeyADHGPCATMVZKLP-UHFFFAOYSA-N
MW543.70 g/mol
LogP2.16
Rot. Bonds9

About 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 58038836) has the molecular formula C27H49N3O8 and a molecular weight of 543.70 g/mol. Its IUPAC name is 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID58038836
Molecular FormulaC27H49N3O8
Molecular Weight543.70 g/mol
Exact Mass543.35
IUPAC Name4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H49N3O8/c1-25(2,3)36-22(33)18-28-12-13-29(19-23(34)37-26(4,5)6)15-17-30(16-14-28)20(10-11-21(31)32)24(35)38-27(7,8)9/h20H,10-19H2,1-9H3,(H,31,32)
InChIKeyADHGPCATMVZKLP-UHFFFAOYSA-N
XLogP2.16
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 134205126
(4R)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 171689522
N,N-bis[2-[bis [2-(1,1-dimethylethoxy)-2-oxoethyl]amino]ethyl]-l-glutamic acid 1-(1,1-dimethylethyl) ester
CID 54314119
2-(4,7-Bis(carboxymethyl)-1,4,7-triazonan-1-yl)pentanedioic acid
CID 67105129
4,4'-(4,10-Bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,7-diyl)bis(5-(tert-butoxy)-5-oxopentanoic acid)
CID 72416814
DOTA-GA(tBu)4
CID 10305533
(R)-5-(tert-Butoxy)-5-oxo-4-(4,7,10-tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)pentanoic acid
CID 11320012
4-[6-[Bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 16004882
5-[(2-Methylpropan-2-yl)oxy]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 17932013
2-[Bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid
CID 22660450
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 54342749
4-[Bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56935518

Frequently Asked Questions

What is the IUPAC name of 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 58038836) is 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)O)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is ADHGPCATMVZKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O8/c1-25(2,3)36-22(33)18-28-12-13-29(19-23(34)37-26(4,5)6)15-17-30(16-14-28)20(10-11-21(31)32)24(35)38-27(7,8)9/h20H,10-19H2,1-9H3,(H,31,32).
What are the key properties of 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 543.70 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 58038836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).