(2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide

C24H33F2N3O4S — CID 53361876

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide
SMILESO=C(NC1CCCC1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1
InChIInChI=1S/C24H33F2N3O4S/c25-17-12-13-21(19(26)15-17)34(32,33)28-22(16-7-2-1-3-8-16)24(31)29-14-6-11-20(29)23(30)27-18-9-4-5-10-18/h12-13,15-16,18,20,22,28H,1-11,14H2,(H,27,30)/t20-,22-/m0/s1
InChIKeyZCEIZKGNRIXZMK-UNMCSNQZSA-N
MW497.61 g/mol
LogP3.24
Rot. Bonds7

About (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide (PubChem CID 53361876) has the molecular formula C24H33F2N3O4S and a molecular weight of 497.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide
PubChem CID53361876
Molecular FormulaC24H33F2N3O4S
Molecular Weight497.61 g/mol
Exact Mass497.22
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide
SMILESO=C(NC1CCCC1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1
InChIInChI=1S/C24H33F2N3O4S/c25-17-12-13-21(19(26)15-17)34(32,33)28-22(16-7-2-1-3-8-16)24(31)29-14-6-11-20(29)23(30)27-18-9-4-5-10-18/h12-13,15-16,18,20,22,28H,1-11,14H2,(H,27,30)/t20-,22-/m0/s1
InChIKeyZCEIZKGNRIXZMK-UNMCSNQZSA-N
XLogP3.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide (CID 53361876) is (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide is O=C(NC1CCCC1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide?
The InChIKey is ZCEIZKGNRIXZMK-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H33F2N3O4S/c25-17-12-13-21(19(26)15-17)34(32,33)28-22(16-7-2-1-3-8-16)24(31)29-14-6-11-20(29)23(30)27-18-9-4-5-10-18/h12-13,15-16,18,20,22,28H,1-11,14H2,(H,27,30)/t20-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide has a molecular weight of 497.61 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide is sourced from PubChem (CID 53361876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).