2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium

C26H37N4O8Tm-3 — CID 58455082

IUPAC2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium
SMILESO=C([O-])CN1CCN(CCCCC(=O)OCc2ccccc2)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Tm]
InChIInChI=1S/C26H40N4O8.Tm/c31-23(32)18-28-12-10-27(9-5-4-8-26(37)38-21-22-6-2-1-3-7-22)11-13-29(19-24(33)34)15-17-30(16-14-28)20-25(35)36;/h1-3,6-7H,4-5,8-21H2,(H,31,32)(H,33,34)(H,35,36);/p-3
InChIKeyKRKHKWSBNNJEPA-UHFFFAOYSA-K
MW702.54 g/mol
LogP-3.63
Rot. Bonds13

About 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium

2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium (PubChem CID 58455082) has the molecular formula C26H37N4O8Tm-3 and a molecular weight of 702.54 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium.

Molecular Properties

Compound Name2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium
PubChem CID58455082
Molecular FormulaC26H37N4O8Tm-3
Molecular Weight702.54 g/mol
Exact Mass702.20
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium
SMILESO=C([O-])CN1CCN(CCCCC(=O)OCc2ccccc2)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Tm]
InChIInChI=1S/C26H40N4O8.Tm/c31-23(32)18-28-12-10-27(9-5-4-8-26(37)38-21-22-6-2-1-3-7-22)11-13-29(19-24(33)34)15-17-30(16-14-28)20-25(35)36;/h1-3,6-7H,4-5,8-21H2,(H,31,32)(H,33,34)(H,35,36);/p-3
InChIKeyKRKHKWSBNNJEPA-UHFFFAOYSA-K
XLogP-3.63
TPSA159.65 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.54
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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benzyl 4-(1,4-diazepan-1-yl)butanoate
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benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 135350418
benzyl 4-phenylbutanoate
CID 11961623
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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium?
The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium (CID 58455082) is 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium.
What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium?
The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium is O=C([O-])CN1CCN(CCCCC(=O)OCc2ccccc2)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Tm].
What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium?
The InChIKey is KRKHKWSBNNJEPA-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H40N4O8.Tm/c31-23(32)18-28-12-10-27(9-5-4-8-26(37)38-21-22-6-2-1-3-7-22)11-13-29(19-24(33)34)15-17-30(16-14-28)20-25(35)36;/h1-3,6-7H,4-5,8-21H2,(H,31,32)(H,33,34)(H,35,36);/p-3.
What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium?
2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium has a molecular weight of 702.54 g/mol, XLogP of -3.63, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium is sourced from PubChem (CID 58455082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).