(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid

C57H76ClN9O19S — CID 146553022

IUPAC(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
SMILESCc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1OCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C57H76ClN9O19S/c1-38-31-67(33-44-45(58)6-3-7-47(44)85-23-20-69)55(80)53(62-56(81)61-46(30-48(70)71)40-4-2-5-43(29-40)84-22-19-68)54(38)86-27-26-83-25-24-82-21-12-59-57(87)60-41-10-8-39(9-11-41)28-42-32-65(36-51(76)77)16-15-63(34-49(72)73)13-14-64(35-50(74)75)17-18-66(42)37-52(78)79/h2-11,29,31,42,46,68-69H,12-28,30,32-37H2,1H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,59,60,87)(H2,61,62,81)/t42?,46-/m0/s1
InChIKeyYCFOHEVMYHIYMQ-FLDCQSRISA-N
MW1258.80 g/mol
LogP1.81
Rot. Bonds34

About (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid

(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid (PubChem CID 146553022) has the molecular formula C57H76ClN9O19S and a molecular weight of 1258.80 g/mol. Its IUPAC name is (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
PubChem CID146553022
Molecular FormulaC57H76ClN9O19S
Molecular Weight1258.80 g/mol
Exact Mass1257.47
IUPAC Name(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
SMILESCc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1OCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C57H76ClN9O19S/c1-38-31-67(33-44-45(58)6-3-7-47(44)85-23-20-69)55(80)53(62-56(81)61-46(30-48(70)71)40-4-2-5-43(29-40)84-22-19-68)54(38)86-27-26-83-25-24-82-21-12-59-57(87)60-41-10-8-39(9-11-41)28-42-32-65(36-51(76)77)16-15-63(34-49(72)73)13-14-64(35-50(74)75)17-18-66(42)37-52(78)79/h2-11,29,31,42,46,68-69H,12-28,30,32-37H2,1H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,59,60,87)(H2,61,62,81)/t42?,46-/m0/s1
InChIKeyYCFOHEVMYHIYMQ-FLDCQSRISA-N
XLogP1.81
TPSA373.26 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.80
LogP ≤ 51.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic 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-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768841
(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
CID 142464903
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 146464493
3-[[1-[(2-Chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 146464495
5-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 146464498
5-[2-[2-[2-[[3-[[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 146464499
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 146464500
3-[[1-[(2-Chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 146464501
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
(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
CID 146553027
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid (CID 146553022) is (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid is Cc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1OCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.
What is the InChIKey of (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid?
The InChIKey is YCFOHEVMYHIYMQ-FLDCQSRISA-N. The full InChI is InChI=1S/C57H76ClN9O19S/c1-38-31-67(33-44-45(58)6-3-7-47(44)85-23-20-69)55(80)53(62-56(81)61-46(30-48(70)71)40-4-2-5-43(29-40)84-22-19-68)54(38)86-27-26-83-25-24-82-21-12-59-57(87)60-41-10-8-39(9-11-41)28-42-32-65(36-51(76)77)16-15-63(34-49(72)73)13-14-64(35-50(74)75)17-18-66(42)37-52(78)79/h2-11,29,31,42,46,68-69H,12-28,30,32-37H2,1H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,59,60,87)(H2,61,62,81)/t42?,46-/m0/s1.
What are the key properties of (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid?
(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid has a molecular weight of 1258.80 g/mol, XLogP of 1.81, 34 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 146553022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).