2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

C37H53GdN7O12 — CID 165030826

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)NCCCCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C37H53N7O12.Gd/c45-29-6-4-27(5-7-29)20-28(37(56)38-10-2-1-3-11-44-32(48)8-9-33(44)49)21-30(46)22-39-31(47)23-40-12-14-41(24-34(50)51)16-18-43(26-36(54)55)19-17-42(15-13-40)25-35(52)53;/h4-9,28,45H,1-3,10-26H2,(H,38,56)(H,39,47)(H,50,51)(H,52,53)(H,54,55);/t28-;/m1./s1
InChIKeyOKCHJYASTYDJSN-LNLSOMNWSA-N
MW945.12 g/mol
LogP-1.69
Rot. Bonds21

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (PubChem CID 165030826) has the molecular formula C37H53GdN7O12 and a molecular weight of 945.12 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
PubChem CID165030826
Molecular FormulaC37H53GdN7O12
Molecular Weight945.12 g/mol
Exact Mass945.30
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)NCCCCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C37H53N7O12.Gd/c45-29-6-4-27(5-7-29)20-28(37(56)38-10-2-1-3-11-44-32(48)8-9-33(44)49)21-30(46)22-39-31(47)23-40-12-14-41(24-34(50)51)16-18-43(26-36(54)55)19-17-42(15-13-40)25-35(52)53;/h4-9,28,45H,1-3,10-26H2,(H,38,56)(H,39,47)(H,50,51)(H,52,53)(H,54,55);/t28-;/m1./s1
InChIKeyOKCHJYASTYDJSN-LNLSOMNWSA-N
XLogP-1.69
TPSA257.74 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.12
LogP ≤ 5-1.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium with MolForge

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Related Compounds

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid
CID 164992433
(2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid
CID 165031246
2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255513
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640070
2-[4,7-bis(carboxymethyl)-10-[2-[5-(methylamino)pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170047386
2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162288711
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457655
2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate
CID 158516121
(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid
CID 165093365

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (CID 165030826) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)NCCCCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.[Gd].
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The InChIKey is OKCHJYASTYDJSN-LNLSOMNWSA-N. The full InChI is InChI=1S/C37H53N7O12.Gd/c45-29-6-4-27(5-7-29)20-28(37(56)38-10-2-1-3-11-44-32(48)8-9-33(44)49)21-30(46)22-39-31(47)23-40-12-14-41(24-34(50)51)16-18-43(26-36(54)55)19-17-42(15-13-40)25-35(52)53;/h4-9,28,45H,1-3,10-26H2,(H,38,56)(H,39,47)(H,50,51)(H,52,53)(H,54,55);/t28-;/m1./s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium has a molecular weight of 945.12 g/mol, XLogP of -1.69, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is sourced from PubChem (CID 165030826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).