N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine

C29H49N5O9S — CID 176953189

IUPACN,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine
SMILESCC(C)C(=O)CCSC(CC(=O)NCCOC1CC(=O)N(C(C)C)C1=O)C(=O)NCCOC1CC(=O)N(C(C)C)C1=O.CN
InChIInChI=1S/C28H44N4O9S.CH5N/c1-16(2)19(33)7-12-42-22(26(37)30-9-11-41-21-14-25(36)32(18(5)6)28(21)39)15-23(34)29-8-10-40-20-13-24(35)31(17(3)4)27(20)38;1-2/h16-18,20-22H,7-15H2,1-6H3,(H,29,34)(H,30,37);2H2,1H3
InChIKeyABONKLZNWAVKFE-UHFFFAOYSA-N
MW643.80 g/mol
LogP0.01
Rot. Bonds18

About N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine

N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine (PubChem CID 176953189) has the molecular formula C29H49N5O9S and a molecular weight of 643.80 g/mol. Its IUPAC name is N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine.

Molecular Properties

Compound NameN,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine
PubChem CID176953189
Molecular FormulaC29H49N5O9S
Molecular Weight643.80 g/mol
Exact Mass643.33
IUPAC NameN,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine
SMILESCC(C)C(=O)CCSC(CC(=O)NCCOC1CC(=O)N(C(C)C)C1=O)C(=O)NCCOC1CC(=O)N(C(C)C)C1=O.CN
InChIInChI=1S/C28H44N4O9S.CH5N/c1-16(2)19(33)7-12-42-22(26(37)30-9-11-41-21-14-25(36)32(18(5)6)28(21)39)15-23(34)29-8-10-40-20-13-24(35)31(17(3)4)27(20)38;1-2/h16-18,20-22H,7-15H2,1-6H3,(H,29,34)(H,30,37);2H2,1H3
InChIKeyABONKLZNWAVKFE-UHFFFAOYSA-N
XLogP0.01
TPSA194.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.80
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide
CID 176953233
2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide
CID 178007847
N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide
CID 178008010
2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide
CID 167448082
ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide
CID 178008011
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 121480755
3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 130352569
3-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]-N-ethylpropanamide
CID 112697490
3-methyl-N-(4-methyl-3-oxopentyl)butanamide
CID 153392843
N-(2-methoxyethyl)-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 9375273
3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]propanamide
CID 67977208
ethane;methane;3-methyl-N-[2-(5-methyl-4-oxohexoxy)ethyl]butanamide
CID 160711041

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine?
The IUPAC name of N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine (CID 176953189) is N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine.
What is the SMILES notation for N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine?
The canonical SMILES for N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine is CC(C)C(=O)CCSC(CC(=O)NCCOC1CC(=O)N(C(C)C)C1=O)C(=O)NCCOC1CC(=O)N(C(C)C)C1=O.CN.
What is the InChIKey of N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine?
The InChIKey is ABONKLZNWAVKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O9S.CH5N/c1-16(2)19(33)7-12-42-22(26(37)30-9-11-41-21-14-25(36)32(18(5)6)28(21)39)15-23(34)29-8-10-40-20-13-24(35)31(17(3)4)27(20)38;1-2/h16-18,20-22H,7-15H2,1-6H3,(H,29,34)(H,30,37);2H2,1H3.
What are the key properties of N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine?
N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine has a molecular weight of 643.80 g/mol, XLogP of 0.01, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine is sourced from PubChem (CID 176953189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).