(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

C57H76ClN9O18 — CID 146464493

IUPAC(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
SMILESCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(OCCOCCOCCNC(=O)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)c(C)cn(Cc3c(Cl)cccc3OCC)c2=O)c1
InChIInChI=1S/C57H76ClN9O18/c1-4-83-43-9-6-8-40(29-43)46(30-48(68)69)61-57(80)62-53-54(38(3)31-67(55(53)78)33-44-45(58)10-7-11-47(44)84-5-2)85-27-26-82-25-24-81-23-16-59-56(79)60-41-14-12-39(13-15-41)28-42-32-65(36-51(74)75)20-19-63(34-49(70)71)17-18-64(35-50(72)73)21-22-66(42)37-52(76)77/h6-15,29,31,42,46H,4-5,16-28,30,32-37H2,1-3H3,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,59,60,79)(H2,61,62,80)/t42?,46-/m0/s1
InChIKeyBSIUIFNWYSXLJW-FLDCQSRISA-N
MW1210.73 g/mol
LogP3.70
Rot. Bonds32

About (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

(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 (PubChem CID 146464493) has the molecular formula C57H76ClN9O18 and a molecular weight of 1210.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146464493
Molecular FormulaC57H76ClN9O18
Molecular Weight1210.73 g/mol
Exact Mass1209.50
IUPAC Name(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
SMILESCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(OCCOCCOCCNC(=O)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)c(C)cn(Cc3c(Cl)cccc3OCC)c2=O)c1
InChIInChI=1S/C57H76ClN9O18/c1-4-83-43-9-6-8-40(29-43)46(30-48(68)69)61-57(80)62-53-54(38(3)31-67(55(53)78)33-44-45(58)10-7-11-47(44)84-5-2)85-27-26-82-25-24-81-23-16-59-56(79)60-41-14-12-39(13-15-41)28-42-32-65(36-51(74)75)20-19-63(34-49(70)71)17-18-64(35-50(72)73)21-22-66(42)37-52(76)77/h6-15,29,31,42,46H,4-5,16-28,30,32-37H2,1-3H3,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,59,60,79)(H2,61,62,80)/t42?,46-/m0/s1
InChIKeyBSIUIFNWYSXLJW-FLDCQSRISA-N
XLogP3.70
TPSA349.87 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.73
LogP ≤ 53.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

3-[(2-Chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid
CID 18315163
3-[(2-Chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
CID 18315179
3-[(2-Chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
CID 18315256
3-[[5-Chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 54703646
(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-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768036
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid
CID 66768057
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
CID 66768082
(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-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 66768178
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(OCCOCCOCCNC(=O)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)c(C)cn(Cc3c(Cl)cccc3OCC)c2=O)c1.
What is the InChIKey of (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?
The InChIKey is BSIUIFNWYSXLJW-FLDCQSRISA-N. The full InChI is InChI=1S/C57H76ClN9O18/c1-4-83-43-9-6-8-40(29-43)46(30-48(68)69)61-57(80)62-53-54(38(3)31-67(55(53)78)33-44-45(58)10-7-11-47(44)84-5-2)85-27-26-82-25-24-81-23-16-59-56(79)60-41-14-12-39(13-15-41)28-42-32-65(36-51(74)75)20-19-63(34-49(70)71)17-18-64(35-50(72)73)21-22-66(42)37-52(76)77/h6-15,29,31,42,46H,4-5,16-28,30,32-37H2,1-3H3,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,59,60,79)(H2,61,62,80)/t42?,46-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1210.73 g/mol, XLogP of 3.70, 32 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146464493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).