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

C26H31F2N3O4S — CID 53361907

IUPAC(2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1
InChIInChI=1S/C26H31F2N3O4S/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/h1,3-4,8-9,13-14,16,19,22,24,30H,2,5-7,10-12,15,17H2,(H,29,32)/t22-,24-/m0/s1
InChIKeyYWKUQAVZKRSFGA-UPVQGACJSA-N
MW519.61 g/mol
LogP3.50
Rot. Bonds8

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

(2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 53361907) has the molecular formula C26H31F2N3O4S and a molecular weight of 519.61 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
PubChem CID53361907
Molecular FormulaC26H31F2N3O4S
Molecular Weight519.61 g/mol
Exact Mass519.20
IUPAC Name(2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1
InChIInChI=1S/C26H31F2N3O4S/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/h1,3-4,8-9,13-14,16,19,22,24,30H,2,5-7,10-12,15,17H2,(H,29,32)/t22-,24-/m0/s1
InChIKeyYWKUQAVZKRSFGA-UPVQGACJSA-N
XLogP3.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide (CID 53361907) is (2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]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-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is YWKUQAVZKRSFGA-UPVQGACJSA-N. The full InChI is InChI=1S/C26H31F2N3O4S/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/h1,3-4,8-9,13-14,16,19,22,24,30H,2,5-7,10-12,15,17H2,(H,29,32)/t22-,24-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 3.50, 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-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53361907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).