(2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid

C38H69N3O15S2 — CID 58427365

IUPAC(2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid
SMILESCCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C38H69N3O15S2/c1-2-33(38(48)49)40-35(44)22-21-31(37(46)47)29-32(42)30-56-26-25-55-24-23-39-34(43)20-18-27-57(50,51)41-36(45)19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-58(52,53)54/h31,33H,2-30H2,1H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)(H,52,53,54)
InChIKeyYZSOKWBMLYHTJP-UHFFFAOYSA-N
MW872.11 g/mol
LogP3.91
Rot. Bonds40

About (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid

(2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid (PubChem CID 58427365) has the molecular formula C38H69N3O15S2 and a molecular weight of 872.11 g/mol. Its IUPAC name is (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid
PubChem CID58427365
Molecular FormulaC38H69N3O15S2
Molecular Weight872.11 g/mol
Exact Mass871.42
IUPAC Name(2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid
SMILESCCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C38H69N3O15S2/c1-2-33(38(48)49)40-35(44)22-21-31(37(46)47)29-32(42)30-56-26-25-55-24-23-39-34(43)20-18-27-57(50,51)41-36(45)19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-58(52,53)54/h31,33H,2-30H2,1H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)(H,52,53,54)
InChIKeyYZSOKWBMLYHTJP-UHFFFAOYSA-N
XLogP3.91
TPSA285.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.11
LogP ≤ 53.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid with MolForge

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Related Compounds

18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 159086941
18-[[4-[2-[2-[(4R)-4-carboxy-7-[(1-carboxy-4-oxopentyl)amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 58427292
18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 159492127
2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid
CID 159399275
2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
CID 160571166
(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159733719
N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
CID 157367603
(2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
CID 135385017
18-[[(1S)-1-carboxy-4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 147970175
2-[3-[[7-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151376
(2R)-2-[3-[[7-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151374
2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159772365

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid?
The IUPAC name of (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid (CID 58427365) is (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid.
What is the SMILES notation for (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid?
The canonical SMILES for (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid is CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid?
The InChIKey is YZSOKWBMLYHTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69N3O15S2/c1-2-33(38(48)49)40-35(44)22-21-31(37(46)47)29-32(42)30-56-26-25-55-24-23-39-34(43)20-18-27-57(50,51)41-36(45)19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-58(52,53)54/h31,33H,2-30H2,1H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)(H,52,53,54).
What are the key properties of (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid?
(2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid has a molecular weight of 872.11 g/mol, XLogP of 3.91, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid is sourced from PubChem (CID 58427365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).