2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))

C70H115Gd4N19O28+6 — CID 159526033

About 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))

2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) (PubChem CID 159526033) has the molecular formula C70H115Gd4N19O28+6 and a molecular weight of 2299.80 g/mol. Its IUPAC name is 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)).

Molecular Properties

• Compound Name: 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
• PubChem CID: 159526033
• Molecular Formula: C70H115Gd4N19O28+6
• Molecular Weight: 2299.80 g/mol
• Exact Mass: 2301.51
• IUPAC Name: 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
• SMILES: O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC(CCC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3]
• InChI: InChI=1S/C70H121N19O28.4Gd/c90-54(35-74-3-11-78(39-58(94)95)19-27-86(47-66(110)111)28-20-79(12-4-74)40-59(96)97)1-2-70(51-71-55(91)36-75-5-13-80(41-60(98)99)21-29-87(48-67(112)113)30-22-81(14-6-75)42-61(100)101,52-72-56(92)37-76-7-15-82(43-62(102)103)23-31-88(49-68(114)115)32-24-83(16-8-76)44-63(104)105)53-73-57(93)38-77-9-17-84(45-64(106)107)25-33-89(50-69(116)117)34-26-85(18-10-77)46-65(108)109;;;;/h1-53H2,(H,71,91)(H,72,92)(H,73,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117);;;;/q;4*+3/p-6
• InChIKey: MCJWKIMKSFFGHZ-UHFFFAOYSA-H
• XLogP: -18.44
• TPSA: 620.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 41
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2299.80
LogP ≤ 5	-18.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

The IUPAC name of 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) (CID 159526033) is 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)).

What is the SMILES notation for 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

The canonical SMILES for 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) is O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC(CCC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].

What is the InChIKey of 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

The InChIKey is MCJWKIMKSFFGHZ-UHFFFAOYSA-H. The full InChI is InChI=1S/C70H121N19O28.4Gd/c90-54(35-74-3-11-78(39-58(94)95)19-27-86(47-66(110)111)28-20-79(12-4-74)40-59(96)97)1-2-70(51-71-55(91)36-75-5-13-80(41-60(98)99)21-29-87(48-67(112)113)30-22-81(14-6-75)42-61(100)101,52-72-56(92)37-76-7-15-82(43-62(102)103)23-31-88(49-68(114)115)32-24-83(16-8-76)44-63(104)105)53-73-57(93)38-77-9-17-84(45-64(106)107)25-33-89(50-69(116)117)34-26-85(18-10-77)46-65(108)109;;;;/h1-53H2,(H,71,91)(H,72,92)(H,73,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117);;;;/q;4*+3/p-6.

What are the key properties of 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) has a molecular weight of 2299.80 g/mol, XLogP of -18.44, 41 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) is sourced from PubChem (CID 159526033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).