7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid

C47H65ClN8O18 — CID 146553111

IUPAC7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
SMILESCc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1OCCOCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C47H65ClN8O18/c1-32-28-56(29-35-36(48)6-3-7-38(35)73-21-18-58)44(64)42(51-45(65)50-37(27-40(60)61)33-4-2-5-34(26-33)72-20-17-57)43(32)74-25-24-71-23-22-70-19-8-49-39(59)30-52-9-10-53(31-41(62)63)12-14-55(47(68)69)16-15-54(13-11-52)46(66)67/h2-7,26,28,37,57-58H,8-25,27,29-31H2,1H3,(H,49,59)(H,60,61)(H,62,63)(H,66,67)(H,68,69)(H2,50,51,65)/t37-/m0/s1
InChIKeyZSKYEEBMXNRVHZ-QNGWXLTQSA-N
MW1065.53 g/mol
LogP1.13
Rot. Bonds27

About 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid

7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid (PubChem CID 146553111) has the molecular formula C47H65ClN8O18 and a molecular weight of 1065.53 g/mol. Its IUPAC name is 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
PubChem CID146553111
Molecular FormulaC47H65ClN8O18
Molecular Weight1065.53 g/mol
Exact Mass1064.41
IUPAC Name7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
SMILESCc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1OCCOCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C47H65ClN8O18/c1-32-28-56(29-35-36(48)6-3-7-38(35)73-21-18-58)44(64)42(51-45(65)50-37(27-40(60)61)33-4-2-5-34(26-33)72-20-17-57)43(32)74-25-24-71-23-22-70-19-8-49-39(59)30-52-9-10-53(31-41(62)63)12-14-55(47(68)69)16-15-54(13-11-52)46(66)67/h2-7,26,28,37,57-58H,8-25,27,29-31H2,1H3,(H,49,59)(H,60,61)(H,62,63)(H,66,67)(H,68,69)(H2,50,51,65)/t37-/m0/s1
InChIKeyZSKYEEBMXNRVHZ-QNGWXLTQSA-N
XLogP1.13
TPSA341.00 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.53
LogP ≤ 51.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?
The IUPAC name of 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid (CID 146553111) is 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid.
What is the SMILES notation for 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?
The canonical SMILES for 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid is Cc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1OCCOCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?
The InChIKey is ZSKYEEBMXNRVHZ-QNGWXLTQSA-N. The full InChI is InChI=1S/C47H65ClN8O18/c1-32-28-56(29-35-36(48)6-3-7-38(35)73-21-18-58)44(64)42(51-45(65)50-37(27-40(60)61)33-4-2-5-34(26-33)72-20-17-57)43(32)74-25-24-71-23-22-70-19-8-49-39(59)30-52-9-10-53(31-41(62)63)12-14-55(47(68)69)16-15-54(13-11-52)46(66)67/h2-7,26,28,37,57-58H,8-25,27,29-31H2,1H3,(H,49,59)(H,60,61)(H,62,63)(H,66,67)(H,68,69)(H2,50,51,65)/t37-/m0/s1.
What are the key properties of 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?
7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid has a molecular weight of 1065.53 g/mol, XLogP of 1.13, 27 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid is sourced from PubChem (CID 146553111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).