N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide

C20H33N3O5S — CID 162257671

IUPACN-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide
SMILESCNCCNC(=O)C(CC(C)=O)CC(=O)CCCCCSC1CC(=O)N(C)C1=O
InChIInChI=1S/C20H33N3O5S/c1-14(24)11-15(19(27)22-9-8-21-2)12-16(25)7-5-4-6-10-29-17-13-18(26)23(3)20(17)28/h15,17,21H,4-13H2,1-3H3,(H,22,27)
InChIKeyOBZARIUNOVAXIV-UHFFFAOYSA-N
MW427.57 g/mol
LogP0.93
Rot. Bonds15

About N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide

N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide (PubChem CID 162257671) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide
PubChem CID162257671
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC NameN-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide
SMILESCNCCNC(=O)C(CC(C)=O)CC(=O)CCCCCSC1CC(=O)N(C)C1=O
InChIInChI=1S/C20H33N3O5S/c1-14(24)11-15(19(27)22-9-8-21-2)12-16(25)7-5-4-6-10-29-17-13-18(26)23(3)20(17)28/h15,17,21H,4-13H2,1-3H3,(H,22,27)
InChIKeyOBZARIUNOVAXIV-UHFFFAOYSA-N
XLogP0.93
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726
6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 160713514
ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide
CID 159284642
6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 67989749
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392219
2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide
CID 58165973
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
CID 144647963
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide
CID 147189988
2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide
CID 88973703

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide?
The IUPAC name of N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide (CID 162257671) is N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide is CNCCNC(=O)C(CC(C)=O)CC(=O)CCCCCSC1CC(=O)N(C)C1=O.
What is the InChIKey of N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide?
The InChIKey is OBZARIUNOVAXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-14(24)11-15(19(27)22-9-8-21-2)12-16(25)7-5-4-6-10-29-17-13-18(26)23(3)20(17)28/h15,17,21H,4-13H2,1-3H3,(H,22,27).
What are the key properties of N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide?
N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide has a molecular weight of 427.57 g/mol, XLogP of 0.93, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide is sourced from PubChem (CID 162257671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).