(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

C28H41N3O3S — CID 67619237

IUPAC(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)CN2CCC[C@H]2C(=O)NCCCCc2ccccc2)cc1
InChIInChI=1S/C28H41N3O3S/c1-22(2)20-25(30-35(33,34)26-16-14-23(3)15-17-26)21-31-19-9-13-27(31)28(32)29-18-8-7-12-24-10-5-4-6-11-24/h4-6,10-11,14-17,22,25,27,30H,7-9,12-13,18-21H2,1-3H3,(H,29,32)/t25?,27-/m0/s1
InChIKeyUTSHGBKDYXKINW-GPNIZQGCSA-N
MW499.72 g/mol
LogP4.29
Rot. Bonds13

About (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (PubChem CID 67619237) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
PubChem CID67619237
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Name(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)CN2CCC[C@H]2C(=O)NCCCCc2ccccc2)cc1
InChIInChI=1S/C28H41N3O3S/c1-22(2)20-25(30-35(33,34)26-16-14-23(3)15-17-26)21-31-19-9-13-27(31)28(32)29-18-8-7-12-24-10-5-4-6-11-24/h4-6,10-11,14-17,22,25,27,30H,7-9,12-13,18-21H2,1-3H3,(H,29,32)/t25?,27-/m0/s1
InChIKeyUTSHGBKDYXKINW-GPNIZQGCSA-N
XLogP4.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67620449
(2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67618832
(2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67843973
1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 60579538
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 37269038
[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90824450
N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide
CID 11360845
1-(benzenesulfonyl)-N-[3-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 133167768
(2S)-1-naphthalen-2-ylsulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8779741

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (CID 67619237) is (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)NC(CC(C)C)CN2CCC[C@H]2C(=O)NCCCCc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is UTSHGBKDYXKINW-GPNIZQGCSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-22(2)20-25(30-35(33,34)26-16-14-23(3)15-17-26)21-31-19-9-13-27(31)28(32)29-18-8-7-12-24-10-5-4-6-11-24/h4-6,10-11,14-17,22,25,27,30H,7-9,12-13,18-21H2,1-3H3,(H,29,32)/t25?,27-/m0/s1.
What are the key properties of (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 499.72 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67619237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).