(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide

C27H29N3O3S — CID 162669096

IUPAC(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C27H29N3O3S/c1-20(2)16-26(27(31)29-24(19-28)17-21-10-5-3-6-11-21)30-34(32,33)25-15-9-14-23(18-25)22-12-7-4-8-13-22/h3-15,18,20,24,26,30H,16-17H2,1-2H3,(H,29,31)/t24-,26-/m0/s1
InChIKeyYSNDUEHHIVEAHU-AHWVRZQESA-N
MW475.61 g/mol
LogP4.30
Rot. Bonds10

About (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide

(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide (PubChem CID 162669096) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide
PubChem CID162669096
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C27H29N3O3S/c1-20(2)16-26(27(31)29-24(19-28)17-21-10-5-3-6-11-21)30-34(32,33)25-15-9-14-23(18-25)22-12-7-4-8-13-22/h3-15,18,20,24,26,30H,16-17H2,1-2H3,(H,29,31)/t24-,26-/m0/s1
InChIKeyYSNDUEHHIVEAHU-AHWVRZQESA-N
XLogP4.30
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.30
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]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide (CID 162669096) is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide is CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide?
The InChIKey is YSNDUEHHIVEAHU-AHWVRZQESA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-20(2)16-26(27(31)29-24(19-28)17-21-10-5-3-6-11-21)30-34(32,33)25-15-9-14-23(18-25)22-12-7-4-8-13-22/h3-15,18,20,24,26,30H,16-17H2,1-2H3,(H,29,31)/t24-,26-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide?
(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide has a molecular weight of 475.61 g/mol, XLogP of 4.30, 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]-4-methyl-2-[(3-phenylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 162669096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).