(2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate

C23H31N3O7S — CID 4206454

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C23H31N3O7S/c1-4-16(3)21(24-34(31,32)18-7-5-15(2)6-8-18)22(29)25-13-11-17(12-14-25)23(30)33-26-19(27)9-10-20(26)28/h5-8,16-17,21,24H,4,9-14H2,1-3H3
InChIKeyUUQGQTRWRZDNKX-UHFFFAOYSA-N
MW493.58 g/mol
LogP1.53
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate (PubChem CID 4206454) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate
PubChem CID4206454
Molecular FormulaC23H31N3O7S
Molecular Weight493.58 g/mol
Exact Mass493.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C23H31N3O7S/c1-4-16(3)21(24-34(31,32)18-7-5-15(2)6-8-18)22(29)25-13-11-17(12-14-25)23(30)33-26-19(27)9-10-20(26)28/h5-8,16-17,21,24H,4,9-14H2,1-3H3
InChIKeyUUQGQTRWRZDNKX-UHFFFAOYSA-N
XLogP1.53
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 40872404
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
(2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 40872640
(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 664628
N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
CID 75064004
4-methyl-N-[(2S,3S)-3-methyl-1-[16-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600522
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
4-methyl-N-[(2S,3R)-3-methyl-1,4-dioxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 58703519
ethyl 1-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 124640325
4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4002239

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate (CID 4206454) is (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate is CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate?
The InChIKey is UUQGQTRWRZDNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7S/c1-4-16(3)21(24-34(31,32)18-7-5-15(2)6-8-18)22(29)25-13-11-17(12-14-25)23(30)33-26-19(27)9-10-20(26)28/h5-8,16-17,21,24H,4,9-14H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 4206454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).