21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid

C43H78N4O13S — CID 159378256

IUPAC21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid
SMILESCNC(CSC1CC(=O)N(CCOCCOCCOCCOCCOCCOCC(=O)NCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)C1=O)C(N)=O
InChIInChI=1S/C43H78N4O13S/c1-45-37(42(44)53)35-61-38-33-40(50)47(43(38)54)21-22-55-23-24-56-25-26-57-27-28-58-29-30-59-31-32-60-34-39(49)46-20-16-18-36(48)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-41(51)52/h37-38,45H,2-35H2,1H3,(H2,44,53)(H,46,49)(H,51,52)
InChIKeyLKOYPYSPCPAWSE-UHFFFAOYSA-N
MW891.18 g/mol
LogP3.81
Rot. Bonds46

About 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid

21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid (PubChem CID 159378256) has the molecular formula C43H78N4O13S and a molecular weight of 891.18 g/mol. Its IUPAC name is 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid.

Molecular Properties

Compound Name21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid
PubChem CID159378256
Molecular FormulaC43H78N4O13S
Molecular Weight891.18 g/mol
Exact Mass890.53
IUPAC Name21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid
SMILESCNC(CSC1CC(=O)N(CCOCCOCCOCCOCCOCCOCC(=O)NCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)C1=O)C(N)=O
InChIInChI=1S/C43H78N4O13S/c1-45-37(42(44)53)35-61-38-33-40(50)47(43(38)54)21-22-55-23-24-56-25-26-57-27-28-58-29-30-59-31-32-60-34-39(49)46-20-16-18-36(48)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-41(51)52/h37-38,45H,2-35H2,1H3,(H2,44,53)(H,46,49)(H,51,52)
InChIKeyLKOYPYSPCPAWSE-UHFFFAOYSA-N
XLogP3.81
TPSA231.35 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.18
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid with MolForge

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Related Compounds

8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid
CID 58071238
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
N,N'-dihexylheptanediamide;heptane;1-hexoxyhexane;[6-(hexylamino)-6-oxohexyl] N-hexylcarbamate;N-hexylheptanamide;N-hexylhexan-1-amine;hexyl N-hexylcarbamate;N-hexyl-6-(3-hexylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;N-hexyl-7-oxotridecanamide;3-hexylsulfanyl-1-(6-oxododecyl)pyrrolidine-2,5-dione;6-oxododecyl N-hexylcarbamate;tridecan-7-one
CID 167677672
N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane
CID 144543534
2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide
CID 70794476
6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
2-amino-3-[1-[3-[2-[2-[3-[2-(3-aminopropanoylamino)ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017250
N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide
CID 159590631
8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide
CID 157386635
2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-N-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide
CID 58143581
12-(3-methyl-2,5-dioxopyrrolidin-1-yl)-10-oxo-N-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]dodecanamide
CID 58143532

Frequently Asked Questions

What is the IUPAC name of 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid?
The IUPAC name of 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid (CID 159378256) is 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid.
What is the SMILES notation for 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid?
The canonical SMILES for 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid is CNC(CSC1CC(=O)N(CCOCCOCCOCCOCCOCCOCC(=O)NCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)C1=O)C(N)=O.
What is the InChIKey of 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid?
The InChIKey is LKOYPYSPCPAWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N4O13S/c1-45-37(42(44)53)35-61-38-33-40(50)47(43(38)54)21-22-55-23-24-56-25-26-57-27-28-58-29-30-59-31-32-60-34-39(49)46-20-16-18-36(48)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-41(51)52/h37-38,45H,2-35H2,1H3,(H2,44,53)(H,46,49)(H,51,52).
What are the key properties of 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid?
21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid has a molecular weight of 891.18 g/mol, XLogP of 3.81, 46 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid is sourced from PubChem (CID 159378256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).