(2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide

C20H27Cl2N3O5S — CID 118720237

IUPAC(2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide
SMILESCC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O
InChIInChI=1S/C20H27Cl2N3O5S/c1-20(2,3)18(25-16(26)10-13-8-14(21)11-15(22)9-13)19(28)24-12-17(27)23-6-5-7-31(4,29)30/h5,7-9,11,18H,6,10,12H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/b7-5+/t18-/m1/s1
InChIKeyCJPQKDCNIAERJN-SUQGKYDKSA-N
MW492.43 g/mol
LogP1.86
Rot. Bonds9

About (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide

(2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide (PubChem CID 118720237) has the molecular formula C20H27Cl2N3O5S and a molecular weight of 492.43 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide
PubChem CID118720237
Molecular FormulaC20H27Cl2N3O5S
Molecular Weight492.43 g/mol
Exact Mass491.10
IUPAC Name(2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide
SMILESCC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O
InChIInChI=1S/C20H27Cl2N3O5S/c1-20(2,3)18(25-16(26)10-13-8-14(21)11-15(22)9-13)19(28)24-12-17(27)23-6-5-7-31(4,29)30/h5,7-9,11,18H,6,10,12H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/b7-5+/t18-/m1/s1
InChIKeyCJPQKDCNIAERJN-SUQGKYDKSA-N
XLogP1.86
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide (CID 118720237) is (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide is CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide?
The InChIKey is CJPQKDCNIAERJN-SUQGKYDKSA-N. The full InChI is InChI=1S/C20H27Cl2N3O5S/c1-20(2,3)18(25-16(26)10-13-8-14(21)11-15(22)9-13)19(28)24-12-17(27)23-6-5-7-31(4,29)30/h5,7-9,11,18H,6,10,12H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/b7-5+/t18-/m1/s1.
What are the key properties of (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide?
(2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide has a molecular weight of 492.43 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 118720237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).