3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide

C17H29N3O4S — CID 59567289

IUPAC3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
SMILES[H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCCOC)C1=O
InChIInChI=1S/C17H29N3O4S/c1-13(18)6-5-11-25-14-12-16(22)20(17(14)23)9-7-15(21)19-8-3-4-10-24-2/h14,18H,3-12H2,1-2H3,(H,19,21)/b18-13+
InChIKeyHODCZQGXIAMHOJ-QGOAFFKASA-N
MW371.50 g/mol
LogP1.60
Rot. Bonds13

About 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide

3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide (PubChem CID 59567289) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
PubChem CID59567289
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
SMILES[H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCCOC)C1=O
InChIInChI=1S/C17H29N3O4S/c1-13(18)6-5-11-25-14-12-16(22)20(17(14)23)9-7-15(21)19-8-3-4-10-24-2/h14,18H,3-12H2,1-2H3,(H,19,21)/b18-13+
InChIKeyHODCZQGXIAMHOJ-QGOAFFKASA-N
XLogP1.60
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide
CID 144543533
N-(4-methoxybutyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59331203
5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide
CID 135291933
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
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
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-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid
CID 156963498

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide?
The IUPAC name of 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide (CID 59567289) is 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide.
What is the SMILES notation for 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide?
The canonical SMILES for 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide is [H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCCOC)C1=O.
What is the InChIKey of 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide?
The InChIKey is HODCZQGXIAMHOJ-QGOAFFKASA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-13(18)6-5-11-25-14-12-16(22)20(17(14)23)9-7-15(21)19-8-3-4-10-24-2/h14,18H,3-12H2,1-2H3,(H,19,21)/b18-13+.
What are the key properties of 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide?
3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide has a molecular weight of 371.50 g/mol, XLogP of 1.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide is sourced from PubChem (CID 59567289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).