trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate

C38H48NNa3O10 — CID 71720359

IUPACtrisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H51NO10.3Na/c1-3-4-5-8-11-16-30(40)17-12-9-6-7-10-13-19-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)24-27-20-22-28(23-21-27)29-15-14-18-31(25-29)49-2;;;/h13-15,18-23,25,32-33,48H,3-12,16-17,24,26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47);;;/q;3*+1/p-3/b19-13+;;;/t32-,33+,38+;;;/m1.../s1
InChIKeyPYTKPIROTMLXMI-QYWCTYCCSA-K
MW747.77 g/mol
LogP-6.78
Rot. Bonds25

About trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate

trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate (PubChem CID 71720359) has the molecular formula C38H48NNa3O10 and a molecular weight of 747.77 g/mol. Its IUPAC name is trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate.

Molecular Properties

Compound Nametrisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate
PubChem CID71720359
Molecular FormulaC38H48NNa3O10
Molecular Weight747.77 g/mol
Exact Mass747.30
IUPAC Nametrisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H51NO10.3Na/c1-3-4-5-8-11-16-30(40)17-12-9-6-7-10-13-19-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)24-27-20-22-28(23-21-27)29-15-14-18-31(25-29)49-2;;;/h13-15,18-23,25,32-33,48H,3-12,16-17,24,26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47);;;/q;3*+1/p-3/b19-13+;;;/t32-,33+,38+;;;/m1.../s1
InChIKeyPYTKPIROTMLXMI-QYWCTYCCSA-K
XLogP-6.78
TPSA196.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.77
LogP ≤ 5-6.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate
CID 59850491
2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 20842644
N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid
CID 91316425
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320813
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 135707719
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5278939
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 58696475
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320815
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5277599
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320789
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(4-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 91459782
2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
CID 10698909

Frequently Asked Questions

What is the IUPAC name of trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate?
The IUPAC name of trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate (CID 71720359) is trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate.
What is the SMILES notation for trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate?
The canonical SMILES for trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate?
The InChIKey is PYTKPIROTMLXMI-QYWCTYCCSA-K. The full InChI is InChI=1S/C38H51NO10.3Na/c1-3-4-5-8-11-16-30(40)17-12-9-6-7-10-13-19-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)24-27-20-22-28(23-21-27)29-15-14-18-31(25-29)49-2;;;/h13-15,18-23,25,32-33,48H,3-12,16-17,24,26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47);;;/q;3*+1/p-3/b19-13+;;;/t32-,33+,38+;;;/m1.../s1.
What are the key properties of trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate?
trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate has a molecular weight of 747.77 g/mol, XLogP of -6.78, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate is sourced from PubChem (CID 71720359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).