6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium

C31H37IN3O14Tb- — CID 178003212

IUPAC6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium
SMILESNCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO[C-]=O)cc2COC(=O)I)ccc1OC1CC(O)CC(C(=O)O)O1.[Tb]
InChIInChI=1S/C31H37IN3O14.Tb/c32-30(41)46-17-21-11-19(15-45-18-36)1-3-24(21)35-31(42)47-16-20-2-4-25(48-27-14-22(37)13-26(49-27)29(39)40)23(12-20)28(38)34-6-8-44-10-9-43-7-5-33;/h1-4,11-12,22,26-27,37H,5-10,13-17,33H2,(H,34,38)(H,35,42)(H,39,40);/q-1;
InChIKeyLUOVLEKQNCYQAY-UHFFFAOYSA-N
MW961.47 g/mol
LogP2.14
Rot. Bonds20

About 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium

6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium (PubChem CID 178003212) has the molecular formula C31H37IN3O14Tb- and a molecular weight of 961.47 g/mol. Its IUPAC name is 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium.

Molecular Properties

Compound Name6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium
PubChem CID178003212
Molecular FormulaC31H37IN3O14Tb-
Molecular Weight961.47 g/mol
Exact Mass961.06
IUPAC Name6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium
SMILESNCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO[C-]=O)cc2COC(=O)I)ccc1OC1CC(O)CC(C(=O)O)O1.[Tb]
InChIInChI=1S/C31H37IN3O14.Tb/c32-30(41)46-17-21-11-19(15-45-18-36)1-3-24(21)35-31(42)47-16-20-2-4-25(48-27-14-22(37)13-26(49-27)29(39)40)23(12-20)28(38)34-6-8-44-10-9-43-7-5-33;/h1-4,11-12,22,26-27,37H,5-10,13-17,33H2,(H,34,38)(H,35,42)(H,39,40);/q-1;
InChIKeyLUOVLEKQNCYQAY-UHFFFAOYSA-N
XLogP2.14
TPSA240.50 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.47
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171561244
4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate
CID 178003257
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003258
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509
6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine
CID 171561437
(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166711416
6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145317469
(2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166966480
(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154318
6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171065691

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium?
The IUPAC name of 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium (CID 178003212) is 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium.
What is the SMILES notation for 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium?
The canonical SMILES for 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium is NCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO[C-]=O)cc2COC(=O)I)ccc1OC1CC(O)CC(C(=O)O)O1.[Tb].
What is the InChIKey of 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium?
The InChIKey is LUOVLEKQNCYQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37IN3O14.Tb/c32-30(41)46-17-21-11-19(15-45-18-36)1-3-24(21)35-31(42)47-16-20-2-4-25(48-27-14-22(37)13-26(49-27)29(39)40)23(12-20)28(38)34-6-8-44-10-9-43-7-5-33;/h1-4,11-12,22,26-27,37H,5-10,13-17,33H2,(H,34,38)(H,35,42)(H,39,40);/q-1;.
What are the key properties of 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium?
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium has a molecular weight of 961.47 g/mol, XLogP of 2.14, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium is sourced from PubChem (CID 178003212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).