N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid

C32H57N3O5S — CID 173388369

IUPACN-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCC(=O)NCC(C)C(C)(N)CN1CCCC1=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H49N3O2.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-23(29)27-20-22(2)25(3,26)21-28-19-16-18-24(28)30;1-6-2-4-7(5-3-6)11(8,9)10/h22H,4-21,26H2,1-3H3,(H,27,29);2-5H,1H3,(H,8,9,10)
InChIKeyYIVWSYXVYJZPEB-UHFFFAOYSA-N
MW595.89 g/mol
LogP6.41
Rot. Bonds19

About N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid

N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid (PubChem CID 173388369) has the molecular formula C32H57N3O5S and a molecular weight of 595.89 g/mol. Its IUPAC name is N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid
PubChem CID173388369
Molecular FormulaC32H57N3O5S
Molecular Weight595.89 g/mol
Exact Mass595.40
IUPAC NameN-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCC(=O)NCC(C)C(C)(N)CN1CCCC1=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H49N3O2.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-23(29)27-20-22(2)25(3,26)21-28-19-16-18-24(28)30;1-6-2-4-7(5-3-6)11(8,9)10/h22H,4-21,26H2,1-3H3,(H,27,29);2-5H,1H3,(H,8,9,10)
InChIKeyYIVWSYXVYJZPEB-UHFFFAOYSA-N
XLogP6.41
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.89
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 88604343
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[(tetradecanoylamino)methyl]azanium chloride
CID 67875777
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid
CID 175784876
butane-1-sulfonic acid;1-octylpyrrolidin-2-one
CID 174526304
3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
CID 174992090
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 77089396
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
methyl-[(2-oxopyrrolidin-1-yl)methyl]-bis[3-(undecanoylamino)propyl]azanium chloride
CID 67875855

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid (CID 173388369) is N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid is CCCCCCCCCCCCCCC(=O)NCC(C)C(C)(N)CN1CCCC1=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid?
The InChIKey is YIVWSYXVYJZPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N3O2.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-23(29)27-20-22(2)25(3,26)21-28-19-16-18-24(28)30;1-6-2-4-7(5-3-6)11(8,9)10/h22H,4-21,26H2,1-3H3,(H,27,29);2-5H,1H3,(H,8,9,10).
What are the key properties of N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid?
N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid has a molecular weight of 595.89 g/mol, XLogP of 6.41, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)butyl]pentadecanamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173388369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).