(2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

C22H37N3O3S — CID 67620449

IUPAC(2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](CN1CCC[C@H]1C(=O)NCCCCc1ccccc1)NS(C)(=O)=O
InChIInChI=1S/C22H37N3O3S/c1-18(2)16-20(24-29(3,27)28)17-25-15-9-13-21(25)22(26)23-14-8-7-12-19-10-5-4-6-11-19/h4-6,10-11,18,20-21,24H,7-9,12-17H2,1-3H3,(H,23,26)/t20-,21+/m1/s1
InChIKeyTYYKQAPLNKQWLE-RTWAWAEBSA-N
MW423.62 g/mol
LogP2.55
Rot. Bonds12

About (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (PubChem CID 67620449) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
PubChem CID67620449
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name(2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](CN1CCC[C@H]1C(=O)NCCCCc1ccccc1)NS(C)(=O)=O
InChIInChI=1S/C22H37N3O3S/c1-18(2)16-20(24-29(3,27)28)17-25-15-9-13-21(25)22(26)23-14-8-7-12-19-10-5-4-6-11-19/h4-6,10-11,18,20-21,24H,7-9,12-17H2,1-3H3,(H,23,26)/t20-,21+/m1/s1
InChIKeyTYYKQAPLNKQWLE-RTWAWAEBSA-N
XLogP2.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67619237
(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
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 101173677
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134803452
1-benzyl-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120829939
1-benzyl-N-[3-(methylamino)propyl]piperidine-2-carboxamide;dihydrochloride
CID 119433038
N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 87037014

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (CID 67620449) is (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is CC(C)C[C@H](CN1CCC[C@H]1C(=O)NCCCCc1ccccc1)NS(C)(=O)=O.
What is the InChIKey of (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is TYYKQAPLNKQWLE-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-18(2)16-20(24-29(3,27)28)17-25-15-9-13-21(25)22(26)23-14-8-7-12-19-10-5-4-6-11-19/h4-6,10-11,18,20-21,24H,7-9,12-17H2,1-3H3,(H,23,26)/t20-,21+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 423.62 g/mol, XLogP of 2.55, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67620449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).