2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide

C22H36N4O5S — CID 58165973

IUPAC2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide
SMILESCC(=O)[C@H](C)CC(=O)CCCN1CCN(CC(=O)NCCSC2CC(=O)N(C)C2=O)CC1
InChIInChI=1S/C22H36N4O5S/c1-16(17(2)27)13-18(28)5-4-7-25-8-10-26(11-9-25)15-20(29)23-6-12-32-19-14-21(30)24(3)22(19)31/h16,19H,4-15H2,1-3H3,(H,23,29)/t16-,19?/m1/s1
InChIKeyYXGQPSYXRVVTMG-VTBWFHPJSA-N
MW468.62 g/mol
LogP0.18
Rot. Bonds13

About 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide

2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide (PubChem CID 58165973) has the molecular formula C22H36N4O5S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide
PubChem CID58165973
Molecular FormulaC22H36N4O5S
Molecular Weight468.62 g/mol
Exact Mass468.24
IUPAC Name2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide
SMILESCC(=O)[C@H](C)CC(=O)CCCN1CCN(CC(=O)NCCSC2CC(=O)N(C)C2=O)CC1
InChIInChI=1S/C22H36N4O5S/c1-16(17(2)27)13-18(28)5-4-7-25-8-10-26(11-9-25)15-20(29)23-6-12-32-19-14-21(30)24(3)22(19)31/h16,19H,4-15H2,1-3H3,(H,23,29)/t16-,19?/m1/s1
InChIKeyYXGQPSYXRVVTMG-VTBWFHPJSA-N
XLogP0.18
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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
N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide
CID 162257671
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
CID 144647963
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 140626200
1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;N-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]acetamide;3-methylsulfanyl-1-(2-oxopropyl)pyrrolidine-2,5-dione
CID 159615152
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide?
The IUPAC name of 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide (CID 58165973) is 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide is CC(=O)[C@H](C)CC(=O)CCCN1CCN(CC(=O)NCCSC2CC(=O)N(C)C2=O)CC1.
What is the InChIKey of 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide?
The InChIKey is YXGQPSYXRVVTMG-VTBWFHPJSA-N. The full InChI is InChI=1S/C22H36N4O5S/c1-16(17(2)27)13-18(28)5-4-7-25-8-10-26(11-9-25)15-20(29)23-6-12-32-19-14-21(30)24(3)22(19)31/h16,19H,4-15H2,1-3H3,(H,23,29)/t16-,19?/m1/s1.
What are the key properties of 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide?
2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide has a molecular weight of 468.62 g/mol, XLogP of 0.18, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide is sourced from PubChem (CID 58165973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).