2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid

C21H36N4O8S2 — CID 156963498

IUPAC2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid
SMILESCOCCOC(=O)NCCNC(=O)CCN1C(=O)CC(SCCCNC(CCSC)C(=O)O)C1=O
InChIInChI=1S/C21H36N4O8S2/c1-32-10-11-33-21(31)24-8-7-23-17(26)4-9-25-18(27)14-16(19(25)28)35-12-3-6-22-15(20(29)30)5-13-34-2/h15-16,22H,3-14H2,1-2H3,(H,23,26)(H,24,31)(H,29,30)
InChIKeyIBRKXXFMGCIDKJ-UHFFFAOYSA-N
MW536.67 g/mol
LogP-0.09
Rot. Bonds19

About 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid

2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid (PubChem CID 156963498) has the molecular formula C21H36N4O8S2 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid
PubChem CID156963498
Molecular FormulaC21H36N4O8S2
Molecular Weight536.67 g/mol
Exact Mass536.20
IUPAC Name2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid
SMILESCOCCOC(=O)NCCNC(=O)CCN1C(=O)CC(SCCCNC(CCSC)C(=O)O)C1=O
InChIInChI=1S/C21H36N4O8S2/c1-32-10-11-33-21(31)24-8-7-23-17(26)4-9-25-18(27)14-16(19(25)28)35-12-3-6-22-15(20(29)30)5-13-34-2/h15-16,22H,3-14H2,1-2H3,(H,23,26)(H,24,31)(H,29,30)
InChIKeyIBRKXXFMGCIDKJ-UHFFFAOYSA-N
XLogP-0.09
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
CID 59567289
methane;methanethiol;2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate;2-(2-methoxyethoxy)ethyl N-[6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate;phosphane
CID 160888632
3-(3-deuteriophosphanylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methoxyethyl)propanamide
CID 172547848
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
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
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
2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid
CID 62541222
methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 145202629

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid (CID 156963498) is 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid is COCCOC(=O)NCCNC(=O)CCN1C(=O)CC(SCCCNC(CCSC)C(=O)O)C1=O.
What is the InChIKey of 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is IBRKXXFMGCIDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O8S2/c1-32-10-11-33-21(31)24-8-7-23-17(26)4-9-25-18(27)14-16(19(25)28)35-12-3-6-22-15(20(29)30)5-13-34-2/h15-16,22H,3-14H2,1-2H3,(H,23,26)(H,24,31)(H,29,30).
What are the key properties of 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid?
2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 536.67 g/mol, XLogP of -0.09, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 156963498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).