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

C58H78ClN9O18S — CID 163788273

IUPAC(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
SMILESCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCOCCOCCOc3c(C)cn(Cc4c(Cl)cccc4OCCO)c(=O)c3NC(=O)N[C@@H](CC(=O)O)c3cccc(OCCO)c3)cc2)CN(CC(=O)O)CC1
InChIInChI=1S/C58H78ClN9O18S/c1-39-32-68(35-46-47(59)7-4-8-49(46)85-24-21-70)56(80)54(63-57(81)62-48(31-50(72)73)42-5-3-6-45(30-42)84-23-20-69)55(39)86-28-27-83-26-25-82-22-13-60-58(87)61-43-11-9-41(10-12-43)29-44-34-66(37-52(76)77)17-16-64(33-40(2)71)14-15-65(36-51(74)75)18-19-67(44)38-53(78)79/h3-12,30,32,44,48,69-70H,13-29,31,33-38H2,1-2H3,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,60,61,87)(H2,62,63,81)/t44?,48-/m0/s1
InChIKeyMULINOYMSVTPPR-CHPYORDMSA-N
MW1256.83 g/mol
LogP2.31
Rot. Bonds34

About (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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 163788273) has the molecular formula C58H78ClN9O18S and a molecular weight of 1256.83 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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
PubChem CID163788273
Molecular FormulaC58H78ClN9O18S
Molecular Weight1256.83 g/mol
Exact Mass1255.49
IUPAC Name(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
SMILESCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCOCCOCCOc3c(C)cn(Cc4c(Cl)cccc4OCCO)c(=O)c3NC(=O)N[C@@H](CC(=O)O)c3cccc(OCCO)c3)cc2)CN(CC(=O)O)CC1
InChIInChI=1S/C58H78ClN9O18S/c1-39-32-68(35-46-47(59)7-4-8-49(46)85-24-21-70)56(80)54(63-57(81)62-48(31-50(72)73)42-5-3-6-45(30-42)84-23-20-69)55(39)86-28-27-83-26-25-82-22-13-60-58(87)61-43-11-9-41(10-12-43)29-44-34-66(37-52(76)77)17-16-64(33-40(2)71)14-15-65(36-51(74)75)18-19-67(44)38-53(78)79/h3-12,30,32,44,48,69-70H,13-29,31,33-38H2,1-2H3,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,60,61,87)(H2,62,63,81)/t44?,48-/m0/s1
InChIKeyMULINOYMSVTPPR-CHPYORDMSA-N
XLogP2.31
TPSA353.03 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001256.83
LogP ≤ 52.31
H-Bond Donors ≤ 510
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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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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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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid (CID 163788273) is (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[4-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid is CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCOCCOCCOc3c(C)cn(Cc4c(Cl)cccc4OCCO)c(=O)c3NC(=O)N[C@@H](CC(=O)O)c3cccc(OCCO)c3)cc2)CN(CC(=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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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 MULINOYMSVTPPR-CHPYORDMSA-N. The full InChI is InChI=1S/C58H78ClN9O18S/c1-39-32-68(35-46-47(59)7-4-8-49(46)85-24-21-70)56(80)54(63-57(81)62-48(31-50(72)73)42-5-3-6-45(30-42)84-23-20-69)55(39)86-28-27-83-26-25-82-22-13-60-58(87)61-43-11-9-41(10-12-43)29-44-34-66(37-52(76)77)17-16-64(33-40(2)71)14-15-65(36-51(74)75)18-19-67(44)38-53(78)79/h3-12,30,32,44,48,69-70H,13-29,31,33-38H2,1-2H3,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,60,61,87)(H2,62,63,81)/t44?,48-/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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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 1256.83 g/mol, XLogP of 2.31, 34 rotatable bonds, 10 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-[[1,4,10-tris(carboxymethyl)-7-(2-oxopropyl)-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 163788273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).