(2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide

C26H25F2N3O4S — CID 53361931

IUPAC(2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C26H25F2N3O4S/c27-20-13-14-23(21(28)16-20)36(34,35)30-24(19-10-5-2-6-11-19)26(33)31-15-7-12-22(31)25(32)29-17-18-8-3-1-4-9-18/h1-6,8-11,13-14,16,22,24,30H,7,12,15,17H2,(H,29,32)/t22-,24-/m0/s1
InChIKeyPFSWZWWGXHNJNV-UPVQGACJSA-N
MW513.57 g/mol
LogP3.29
Rot. Bonds8

About (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide (PubChem CID 53361931) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
PubChem CID53361931
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name(2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C26H25F2N3O4S/c27-20-13-14-23(21(28)16-20)36(34,35)30-24(19-10-5-2-6-11-19)26(33)31-15-7-12-22(31)25(32)29-17-18-8-3-1-4-9-18/h1-6,8-11,13-14,16,22,24,30H,7,12,15,17H2,(H,29,32)/t22-,24-/m0/s1
InChIKeyPFSWZWWGXHNJNV-UPVQGACJSA-N
XLogP3.29
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 53361882
(2R)-N-benzyl-1-[(2R)-1-(2,4-difluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049721
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 41076113
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
(2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049744
(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 86763387
methyl (2R)-2-[(2,4-difluorophenyl)sulfonylcarbamoyl]pyrrolidine-1-carboxylate
CID 95194746
1-(3-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 46757142
N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23516813
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide (CID 53361931) is (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is PFSWZWWGXHNJNV-UPVQGACJSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c27-20-13-14-23(21(28)16-20)36(34,35)30-24(19-10-5-2-6-11-19)26(33)31-15-7-12-22(31)25(32)29-17-18-8-3-1-4-9-18/h1-6,8-11,13-14,16,22,24,30H,7,12,15,17H2,(H,29,32)/t22-,24-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53361931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).