2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

C24H36N6O15 — CID 10304966

IUPAC2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(=O)N1CCN(C(=O)CN(CC(=O)O)CC(=O)O)CCN(C(=O)CN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C24H36N6O15/c31-16(7-25(10-19(34)35)11-20(36)37)28-1-2-29(17(32)8-26(12-21(38)39)13-22(40)41)5-6-30(4-3-28)18(33)9-27(14-23(42)43)15-24(44)45/h1-15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyYAJAYQNMRHQOKR-UHFFFAOYSA-N
MW648.58 g/mol
LogP-5.10
Rot. Bonds18

About 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 10304966) has the molecular formula C24H36N6O15 and a molecular weight of 648.58 g/mol. Its IUPAC name is 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
PubChem CID10304966
Molecular FormulaC24H36N6O15
Molecular Weight648.58 g/mol
Exact Mass648.22
IUPAC Name2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(=O)N1CCN(C(=O)CN(CC(=O)O)CC(=O)O)CCN(C(=O)CN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C24H36N6O15/c31-16(7-25(10-19(34)35)11-20(36)37)28-1-2-29(17(32)8-26(12-21(38)39)13-22(40)41)5-6-30(4-3-28)18(33)9-27(14-23(42)43)15-24(44)45/h1-15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyYAJAYQNMRHQOKR-UHFFFAOYSA-N
XLogP-5.10
TPSA294.45 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 5-5.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 10304966) is 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)CC(=O)N1CCN(C(=O)CN(CC(=O)O)CC(=O)O)CCN(C(=O)CN(CC(=O)O)CC(=O)O)CC1.
What is the InChIKey of 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is YAJAYQNMRHQOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O15/c31-16(7-25(10-19(34)35)11-20(36)37)28-1-2-29(17(32)8-26(12-21(38)39)13-22(40)41)5-6-30(4-3-28)18(33)9-27(14-23(42)43)15-24(44)45/h1-15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 648.58 g/mol, XLogP of -5.10, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 10304966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).