(2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide

C27H28FN3O3S — CID 162650822

IUPAC(2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C27H28FN3O3S/c1-19(2)15-26(27(32)30-24(18-29)16-20-7-4-3-5-8-20)31-35(33,34)25-10-6-9-22(17-25)21-11-13-23(28)14-12-21/h3-14,17,19,24,26,31H,15-16H2,1-2H3,(H,30,32)/t24-,26-/m0/s1
InChIKeyLSACLAVWRMJGMI-AHWVRZQESA-N
MW493.60 g/mol
LogP4.44
Rot. Bonds10

About (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide

(2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide (PubChem CID 162650822) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide
PubChem CID162650822
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC Name(2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C27H28FN3O3S/c1-19(2)15-26(27(32)30-24(18-29)16-20-7-4-3-5-8-20)31-35(33,34)25-10-6-9-22(17-25)21-11-13-23(28)14-12-21/h3-14,17,19,24,26,31H,15-16H2,1-2H3,(H,30,32)/t24-,26-/m0/s1
InChIKeyLSACLAVWRMJGMI-AHWVRZQESA-N
XLogP4.44
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide (CID 162650822) is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide is CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide?
The InChIKey is LSACLAVWRMJGMI-AHWVRZQESA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-19(2)15-26(27(32)30-24(18-29)16-20-7-4-3-5-8-20)31-35(33,34)25-10-6-9-22(17-25)21-11-13-23(28)14-12-21/h3-14,17,19,24,26,31H,15-16H2,1-2H3,(H,30,32)/t24-,26-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide?
(2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide has a molecular weight of 493.60 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 162650822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).