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

C27H32ClF2N3O4S — CID 53361918

IUPAC(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1
InChIInChI=1S/C27H32ClF2N3O4S/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/h4-5,7,10,12-13,17,19,23,25,32H,1-3,6,8-9,11,14-16H2,(H,31,34)/t23-,25-/m0/s1
InChIKeyBMOITXWOSUVCLX-ZCYQVOJMSA-N
MW568.09 g/mol
LogP4.20
Rot. Bonds9

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

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 53361918) has the molecular formula C27H32ClF2N3O4S and a molecular weight of 568.09 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
PubChem CID53361918
Molecular FormulaC27H32ClF2N3O4S
Molecular Weight568.09 g/mol
Exact Mass567.18
IUPAC Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1
InChIInChI=1S/C27H32ClF2N3O4S/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/h4-5,7,10,12-13,17,19,23,25,32H,1-3,6,8-9,11,14-16H2,(H,31,34)/t23-,25-/m0/s1
InChIKeyBMOITXWOSUVCLX-ZCYQVOJMSA-N
XLogP4.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.09
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide (CID 53361918) is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]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-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is BMOITXWOSUVCLX-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H32ClF2N3O4S/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/h4-5,7,10,12-13,17,19,23,25,32H,1-3,6,8-9,11,14-16H2,(H,31,34)/t23-,25-/m0/s1.
What are the key properties of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 568.09 g/mol, XLogP of 4.20, 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-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53361918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).