2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)

C83H143GdN23O31+3 — CID 163912789

About 2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)

2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+) (PubChem CID 163912789) has the molecular formula C83H143GdN23O31+3 and a molecular weight of 2116.44 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)
• PubChem CID: 163912789
• Molecular Formula: C83H143GdN23O31+3
• Molecular Weight: 2116.44 g/mol
• Exact Mass: 2115.95
• IUPAC Name: 2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)
• SMILES: CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)N(C)CC(=O)NCC(CCC(=O)CN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)(CNC(=O)CN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CNC(=O)CN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.[Gd+3]
• InChI: InChI=1S/C83H143N23O31.Gd/c1-63(107)40-91-8-18-96(49-72(116)117)20-12-93(13-21-97(19-9-91)50-73(118)119)46-69(113)88(3)42-65(109)84-60-83(7-6-64(108)41-87(2)68(112)45-92-10-22-98(51-74(120)121)28-34-104(57-80(132)133)35-29-99(23-11-92)52-75(122)123,61-85-66(110)43-89(4)70(114)47-94-14-24-100(53-76(124)125)30-36-105(58-81(134)135)37-31-101(25-15-94)54-77(126)127)62-86-67(111)44-90(5)71(115)48-95-16-26-102(55-78(128)129)32-38-106(59-82(136)137)39-33-103(27-17-95)56-79(130)131;/h6-62H2,1-5H3,(H,84,109)(H,85,110)(H,86,111)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137);/q;+3
• InChIKey: QTPRXUVYNUDJPY-UHFFFAOYSA-N
• XLogP: -12.09
• TPSA: 664.82 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 49
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.44
LogP ≤ 5	-12.09
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

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

The IUPAC name of 2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+) (CID 163912789) is 2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+).

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

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

What is the InChIKey of 2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)?

The InChIKey is QTPRXUVYNUDJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H143N23O31.Gd/c1-63(107)40-91-8-18-96(49-72(116)117)20-12-93(13-21-97(19-9-91)50-73(118)119)46-69(113)88(3)42-65(109)84-60-83(7-6-64(108)41-87(2)68(112)45-92-10-22-98(51-74(120)121)28-34-104(57-80(132)133)35-29-99(23-11-92)52-75(122)123,61-85-66(110)43-89(4)70(114)47-94-14-24-100(53-76(124)125)30-36-105(58-81(134)135)37-31-101(25-15-94)54-77(126)127)62-86-67(111)44-90(5)71(115)48-95-16-26-102(55-78(128)129)32-38-106(59-82(136)137)39-33-103(27-17-95)56-79(130)131;/h6-62H2,1-5H3,(H,84,109)(H,85,110)(H,86,111)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137);/q;+3.

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

2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+) has a molecular weight of 2116.44 g/mol, XLogP of -12.09, 49 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+) is sourced from PubChem (CID 163912789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).