2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium

C34H56GdN5O7-3 — CID 58490268

IUPAC2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium
SMILESCCN1CCN(CC)CCN(CC(=O)O)CCN(CC#CCOC(=O)CCC(NC(=O)c2ccccc2)C(=O)OC)CC1.[CH3-].[CH3-].[CH3-].[Gd]
InChIInChI=1S/C31H47N5O7.3CH3.Gd/c1-4-33-16-17-34(5-2)19-22-36(25-28(37)38)23-21-35(20-18-33)15-9-10-24-43-29(39)14-13-27(31(41)42-3)32-30(40)26-11-7-6-8-12-26;;;;/h6-8,11-12,27H,4-5,13-25H2,1-3H3,(H,32,40)(H,37,38);3*1H3;/q;3*-1;
InChIKeyUPVDYSGNDAQOTM-UHFFFAOYSA-N
MW804.10 g/mol
LogP1.98
Rot. Bonds12

About 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium

2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium (PubChem CID 58490268) has the molecular formula C34H56GdN5O7-3 and a molecular weight of 804.10 g/mol. Its IUPAC name is 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium.

Molecular Properties

Compound Name2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium
PubChem CID58490268
Molecular FormulaC34H56GdN5O7-3
Molecular Weight804.10 g/mol
Exact Mass804.34
IUPAC Name2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium
SMILESCCN1CCN(CC)CCN(CC(=O)O)CCN(CC#CCOC(=O)CCC(NC(=O)c2ccccc2)C(=O)OC)CC1.[CH3-].[CH3-].[CH3-].[Gd]
InChIInChI=1S/C31H47N5O7.3CH3.Gd/c1-4-33-16-17-34(5-2)19-22-36(25-28(37)38)23-21-35(20-18-33)15-9-10-24-43-29(39)14-13-27(31(41)42-3)32-30(40)26-11-7-6-8-12-26;;;;/h6-8,11-12,27H,4-5,13-25H2,1-3H3,(H,32,40)(H,37,38);3*1H3;/q;3*-1;
InChIKeyUPVDYSGNDAQOTM-UHFFFAOYSA-N
XLogP1.98
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.10
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium with MolForge

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Related Compounds

(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
CID 174947679
magnesium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
CID 174947646
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 162282378
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium?
The IUPAC name of 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium (CID 58490268) is 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium.
What is the SMILES notation for 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium?
The canonical SMILES for 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium is CCN1CCN(CC)CCN(CC(=O)O)CCN(CC#CCOC(=O)CCC(NC(=O)c2ccccc2)C(=O)OC)CC1.[CH3-].[CH3-].[CH3-].[Gd].
What is the InChIKey of 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium?
The InChIKey is UPVDYSGNDAQOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O7.3CH3.Gd/c1-4-33-16-17-34(5-2)19-22-36(25-28(37)38)23-21-35(20-18-33)15-9-10-24-43-29(39)14-13-27(31(41)42-3)32-30(40)26-11-7-6-8-12-26;;;;/h6-8,11-12,27H,4-5,13-25H2,1-3H3,(H,32,40)(H,37,38);3*1H3;/q;3*-1;.
What are the key properties of 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium?
2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium has a molecular weight of 804.10 g/mol, XLogP of 1.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium is sourced from PubChem (CID 58490268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).