2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium

C25H35GdN5O9 — CID 156905100

IUPAC2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium
SMILESO=C(O)CN1/C=C\N(CC(=O)O)CCN(CC(=O)N(CC(=O)O)Cc2ccccc2)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C25H35N5O9.Gd/c31-21(30(19-25(38)39)14-20-4-2-1-3-5-20)15-26-6-8-27(16-22(32)33)10-12-29(18-24(36)37)13-11-28(9-7-26)17-23(34)35;/h1-5,10,12H,6-9,11,13-19H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39);/b12-10-;
InChIKeyIKLPWMGDUCAWID-BBJSDXRSSA-N
MW706.83 g/mol
LogP-0.95
Rot. Bonds12

About 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium

2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium (PubChem CID 156905100) has the molecular formula C25H35GdN5O9 and a molecular weight of 706.83 g/mol. Its IUPAC name is 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium.

Molecular Properties

Compound Name2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium
PubChem CID156905100
Molecular FormulaC25H35GdN5O9
Molecular Weight706.83 g/mol
Exact Mass707.17
IUPAC Name2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium
SMILESO=C(O)CN1/C=C\N(CC(=O)O)CCN(CC(=O)N(CC(=O)O)Cc2ccccc2)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C25H35N5O9.Gd/c31-21(30(19-25(38)39)14-20-4-2-1-3-5-20)15-26-6-8-27(16-22(32)33)10-12-29(18-24(36)37)13-11-28(9-7-26)17-23(34)35;/h1-5,10,12H,6-9,11,13-19H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39);/b12-10-;
InChIKeyIKLPWMGDUCAWID-BBJSDXRSSA-N
XLogP-0.95
TPSA182.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.83
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 156905096
2-[(8Z)-4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 156905095
2-(azepan-1-yl)-N-benzyl-N-ethylacetamide
CID 108998993
2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
CID 161098171
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylacetamide
CID 108998972
N-benzyl-N-ethyl-2-(4-hydroxypiperidin-1-yl)acetamide
CID 60674374
N-benzyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylacetamide
CID 60645191
N-benzyl-2-(4-benzylpiperidin-1-yl)-N-ethylacetamide
CID 108998987
2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768463
N,N-dibenzyl-2-(3-oxopiperazin-1-yl)acetamide
CID 8963237
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
N-benzyl-N-ethyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963793

Frequently Asked Questions

What is the IUPAC name of 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium?
The IUPAC name of 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium (CID 156905100) is 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium.
What is the SMILES notation for 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium?
The canonical SMILES for 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium is O=C(O)CN1/C=C\N(CC(=O)O)CCN(CC(=O)N(CC(=O)O)Cc2ccccc2)CCN(CC(=O)O)CC1.[Gd].
What is the InChIKey of 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium?
The InChIKey is IKLPWMGDUCAWID-BBJSDXRSSA-N. The full InChI is InChI=1S/C25H35N5O9.Gd/c31-21(30(19-25(38)39)14-20-4-2-1-3-5-20)15-26-6-8-27(16-22(32)33)10-12-29(18-24(36)37)13-11-28(9-7-26)17-23(34)35;/h1-5,10,12H,6-9,11,13-19H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39);/b12-10-;.
What are the key properties of 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium?
2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium has a molecular weight of 706.83 g/mol, XLogP of -0.95, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium is sourced from PubChem (CID 156905100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).