18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid

C38H67N3O14S — CID 159086941

IUPAC18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
SMILESCC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C38H67N3O14S/c1-2-32(38(50)51)40-34(44)22-21-30(37(48)49)28-31(42)29-55-26-25-54-24-23-39-33(43)19-17-27-56(52,53)41-35(45)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-36(46)47/h30,32H,2-29H2,1H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)(H,50,51)/t30?,32-/m0/s1
InChIKeyKRKZKMIIXILQIU-AUPVMFHISA-N
MW822.03 g/mol
LogP4.11
Rot. Bonds39

About 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid

18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid (PubChem CID 159086941) has the molecular formula C38H67N3O14S and a molecular weight of 822.03 g/mol. Its IUPAC name is 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
PubChem CID159086941
Molecular FormulaC38H67N3O14S
Molecular Weight822.03 g/mol
Exact Mass821.43
IUPAC Name18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
SMILESCC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C38H67N3O14S/c1-2-32(38(50)51)40-34(44)22-21-30(37(48)49)28-31(42)29-55-26-25-54-24-23-39-33(43)19-17-27-56(52,53)41-35(45)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-36(46)47/h30,32H,2-29H2,1H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)(H,50,51)/t30?,32-/m0/s1
InChIKeyKRKZKMIIXILQIU-AUPVMFHISA-N
XLogP4.11
TPSA268.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.03
LogP ≤ 54.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

(2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 58427365
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
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
(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
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
20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid
CID 88960125
(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 148653470
2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159772365
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;methane
CID 160854702

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid?
The IUPAC name of 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) is 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid is CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid?
The InChIKey is KRKZKMIIXILQIU-AUPVMFHISA-N. The full InChI is InChI=1S/C38H67N3O14S/c1-2-32(38(50)51)40-34(44)22-21-30(37(48)49)28-31(42)29-55-26-25-54-24-23-39-33(43)19-17-27-56(52,53)41-35(45)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-36(46)47/h30,32H,2-29H2,1H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)(H,50,51)/t30?,32-/m0/s1.
What are the key properties of 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid?
18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid has a molecular weight of 822.03 g/mol, XLogP of 4.11, 39 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 159086941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).