8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid

C55H72ClN9O20 — CID 146552910

IUPAC8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(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)Nc1ccc(CC2CN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C55H72ClN9O20/c1-36-31-65(33-42-43(56)6-3-7-45(42)84-23-20-67)51(74)49(60-53(76)59-44(30-46(68)69)38-4-2-5-41(29-38)83-22-19-66)50(36)85-27-26-82-25-24-81-21-12-57-52(75)58-39-10-8-37(9-11-39)28-40-32-61(34-47(70)71)13-14-62(54(77)78)15-16-63(55(79)80)17-18-64(40)35-48(72)73/h2-11,29,31,40,44,66-67H,12-28,30,32-35H2,1H3,(H,68,69)(H,70,71)(H,72,73)(H,77,78)(H,79,80)(H2,57,58,75)(H2,59,60,76)/t40?,44-/m0/s1
InChIKeyHIKSZEQTZUTIGR-NYVKZFPQSA-N
MW1214.68 g/mol
LogP2.83
Rot. Bonds30

About 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid

8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid (PubChem CID 146552910) has the molecular formula C55H72ClN9O20 and a molecular weight of 1214.68 g/mol. Its IUPAC name is 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
PubChem CID146552910
Molecular FormulaC55H72ClN9O20
Molecular Weight1214.68 g/mol
Exact Mass1213.46
IUPAC Name8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(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)Nc1ccc(CC2CN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C55H72ClN9O20/c1-36-31-65(33-42-43(56)6-3-7-45(42)84-23-20-67)51(74)49(60-53(76)59-44(30-46(68)69)38-4-2-5-41(29-38)83-22-19-66)50(36)85-27-26-82-25-24-81-21-12-57-52(75)58-39-10-8-37(9-11-39)28-40-32-61(34-47(70)71)13-14-62(54(77)78)15-16-63(55(79)80)17-18-64(40)35-48(72)73/h2-11,29,31,40,44,66-67H,12-28,30,32-35H2,1H3,(H,68,69)(H,70,71)(H,72,73)(H,77,78)(H,79,80)(H2,57,58,75)(H2,59,60,76)/t40?,44-/m0/s1
InChIKeyHIKSZEQTZUTIGR-NYVKZFPQSA-N
XLogP2.83
TPSA390.33 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.68
LogP ≤ 52.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid with MolForge

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Related Compounds

3-[(2-Chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
CID 18315256
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 60054263
ethyl (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoate
CID 60054286
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768095
(3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768187
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 66768238
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 66768422
(3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768467
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768482
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 66768503
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
CID 66768549
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 66768557

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?
The IUPAC name of 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid (CID 146552910) is 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid.
What is the SMILES notation for 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?
The canonical SMILES for 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(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)Nc1ccc(CC2CN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CCN2CC(=O)O)cc1.
What is the InChIKey of 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?
The InChIKey is HIKSZEQTZUTIGR-NYVKZFPQSA-N. The full InChI is InChI=1S/C55H72ClN9O20/c1-36-31-65(33-42-43(56)6-3-7-45(42)84-23-20-67)51(74)49(60-53(76)59-44(30-46(68)69)38-4-2-5-41(29-38)83-22-19-66)50(36)85-27-26-82-25-24-81-21-12-57-52(75)58-39-10-8-37(9-11-39)28-40-32-61(34-47(70)71)13-14-62(54(77)78)15-16-63(55(79)80)17-18-64(40)35-48(72)73/h2-11,29,31,40,44,66-67H,12-28,30,32-35H2,1H3,(H,68,69)(H,70,71)(H,72,73)(H,77,78)(H,79,80)(H2,57,58,75)(H2,59,60,76)/t40?,44-/m0/s1.
What are the key properties of 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?
8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid has a molecular weight of 1214.68 g/mol, XLogP of 2.83, 30 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[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]ethylcarbamoylamino]phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid is sourced from PubChem (CID 146552910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).