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

C27H26ClF2N3O4S — CID 53361882

IUPAC(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C27H26ClF2N3O4S/c28-21-10-5-4-7-18(21)14-15-31-26(34)23-11-6-16-33(23)27(35)25(19-8-2-1-3-9-19)32-38(36,37)24-13-12-20(29)17-22(24)30/h1-5,7-10,12-13,17,23,25,32H,6,11,14-16H2,(H,31,34)/t23-,25-/m0/s1
InChIKeyWCJHEFVHVOAPCF-ZCYQVOJMSA-N
MW562.04 g/mol
LogP3.99
Rot. Bonds9

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

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide (PubChem CID 53361882) has the molecular formula C27H26ClF2N3O4S and a molecular weight of 562.04 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
PubChem CID53361882
Molecular FormulaC27H26ClF2N3O4S
Molecular Weight562.04 g/mol
Exact Mass561.13
IUPAC Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C27H26ClF2N3O4S/c28-21-10-5-4-7-18(21)14-15-31-26(34)23-11-6-16-33(23)27(35)25(19-8-2-1-3-9-19)32-38(36,37)24-13-12-20(29)17-22(24)30/h1-5,7-10,12-13,17,23,25,32H,6,11,14-16H2,(H,31,34)/t23-,25-/m0/s1
InChIKeyWCJHEFVHVOAPCF-ZCYQVOJMSA-N
XLogP3.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.04
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-benzyl-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 53361931
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 53361924
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 53361898
methyl (2R)-2-[(2,4-difluorophenyl)sulfonylcarbamoyl]pyrrolidine-1-carboxylate
CID 95194746
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide
CID 53361894
(2S)-N-(2-benzamidoethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 51071464
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9401319
1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]-N-(2-piperidin-4-ylethyl)pyrrolidine-2-carboxamide
CID 142642008
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 89078519
(2S)-N-(3-acetamidopropyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 51071366
N-[2-(4-fluorophenyl)ethyl]-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24639477
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide (CID 53361882) is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide is O=C(NCCc1ccccc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is WCJHEFVHVOAPCF-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H26ClF2N3O4S/c28-21-10-5-4-7-18(21)14-15-31-26(34)23-11-6-16-33(23)27(35)25(19-8-2-1-3-9-19)32-38(36,37)24-13-12-20(29)17-22(24)30/h1-5,7-10,12-13,17,23,25,32H,6,11,14-16H2,(H,31,34)/t23-,25-/m0/s1.
What are the key properties of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 562.04 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53361882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).