N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide

C30H46N4O6S — CID 143381623

IUPACN-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide
SMILESCSC1CC(=O)N(CCCCCCCCCCC(=O)NCCCCCC(=O)NCc2ccc([N+](=O)[O-])c(C)c2)C1=O
InChIInChI=1S/C30H46N4O6S/c1-23-20-24(16-17-25(23)34(39)40)22-32-28(36)15-11-9-12-18-31-27(35)14-10-7-5-3-4-6-8-13-19-33-29(37)21-26(41-2)30(33)38/h16-17,20,26H,3-15,18-19,21-22H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyADHBBTRQHYZDLL-UHFFFAOYSA-N
MW590.79 g/mol
LogP5.20
Rot. Bonds21

About N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide

N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide (PubChem CID 143381623) has the molecular formula C30H46N4O6S and a molecular weight of 590.79 g/mol. Its IUPAC name is N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide.

Molecular Properties

Compound NameN-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide
PubChem CID143381623
Molecular FormulaC30H46N4O6S
Molecular Weight590.79 g/mol
Exact Mass590.31
IUPAC NameN-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide
SMILESCSC1CC(=O)N(CCCCCCCCCCC(=O)NCCCCCC(=O)NCc2ccc([N+](=O)[O-])c(C)c2)C1=O
InChIInChI=1S/C30H46N4O6S/c1-23-20-24(16-17-25(23)34(39)40)22-32-28(36)15-11-9-12-18-31-27(35)14-10-7-5-3-4-6-8-13-19-33-29(37)21-26(41-2)30(33)38/h16-17,20,26H,3-15,18-19,21-22H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyADHBBTRQHYZDLL-UHFFFAOYSA-N
XLogP5.20
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one
CID 160516550
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide
CID 58290198
ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 169161456
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 118362321
sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 157218602
3-hydroxy-N-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]propanamide
CID 58571174
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide?
The IUPAC name of N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide (CID 143381623) is N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide.
What is the SMILES notation for N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide?
The canonical SMILES for N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide is CSC1CC(=O)N(CCCCCCCCCCC(=O)NCCCCCC(=O)NCc2ccc([N+](=O)[O-])c(C)c2)C1=O.
What is the InChIKey of N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide?
The InChIKey is ADHBBTRQHYZDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O6S/c1-23-20-24(16-17-25(23)34(39)40)22-32-28(36)15-11-9-12-18-31-27(35)14-10-7-5-3-4-6-8-13-19-33-29(37)21-26(41-2)30(33)38/h16-17,20,26H,3-15,18-19,21-22H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide?
N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide has a molecular weight of 590.79 g/mol, XLogP of 5.20, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide is sourced from PubChem (CID 143381623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).