About 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid
2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 164989035) has the molecular formula C154H272N24O52
and a molecular weight of 3291.99 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid.
Frequently Asked Questions
What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid (CID 164989035) is 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid is CC(C)C(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(C(C(=O)O)C(C)C)CCN(CC(=O)O)CC1.CC(C)C(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(C(CCC(=O)C(C)(C)C)C(=O)O)CCN(CC(=O)O)CC1.CC(C)C(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(C(=O)O)C(C)C)CC1.CC(C)C(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(CCC(=O)C(C)(C)C)C(=O)O)CC1.CC(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(C(=O)O)C(C)(C)C)CC1.CC(C)C(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)C(C)(C)C)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is GOYNTYAAHSLEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H50N4O10.2C25H44N4O9.2C23H42N4O7/c1-20(2)23(34)8-6-21(27(40)41)32-14-10-30(18-25(36)37)12-16-33(17-13-31(11-15-32)19-26(38)39)22(28(42)43)7-9-24(35)29(3,4)5;1-20(2)23(34)8-6-21(27(40)41)32-14-12-30(18-25(36)37)10-11-31(19-26(38)39)13-15-33(17-16-32)22(28(42)43)7-9-24(35)29(3,4)5;1-17(2)20(30)6-5-19(24(35)36)28-11-7-26(15-21(31)32)9-13-29(23(18(3)4)25(37)38)14-10-27(8-12-28)16-22(33)34;1-17(2)20(30)6-5-19(24(35)36)28-11-9-26(15-21(31)32)7-8-27(16-22(33)34)10-12-29(14-13-28)23(18(3)4)25(37)38;1-17(2)21(22(33)34)27-12-10-25(15-19(29)30)8-6-24(14-18(28)23(3,4)5)7-9-26(11-13-27)16-20(31)32;1-17(2)18(28)14-24-6-7-25(15-19(29)30)8-9-26(16-20(31)32)11-13-27(12-10-24)21(22(33)34)23(3,4)5/h2*20-22H,6-19H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43);2*17-19,23H,5-16H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38);2*17,21H,6-16H2,1-5H3,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid?
2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 3291.99 g/mol, XLogP of 1.46, 74 rotatable bonds, 22 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 164989035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).