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

C22H32Cl2N4O5S — CID 118720238

IUPAC(2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide
SMILESCCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H32Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h7,9-12,18-19,25H,6,8,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/b9-7+/t18-,19+/m0/s1
InChIKeyIZDGDSURTWKPSK-HKBUGEINSA-N
MW535.49 g/mol
LogP1.97
Rot. Bonds11

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

(2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide (PubChem CID 118720238) has the molecular formula C22H32Cl2N4O5S and a molecular weight of 535.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide
PubChem CID118720238
Molecular FormulaC22H32Cl2N4O5S
Molecular Weight535.49 g/mol
Exact Mass534.15
IUPAC Name(2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide
SMILESCCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H32Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h7,9-12,18-19,25H,6,8,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/b9-7+/t18-,19+/m0/s1
InChIKeyIZDGDSURTWKPSK-HKBUGEINSA-N
XLogP1.97
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide (CID 118720238) is (2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide is CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide?
The InChIKey is IZDGDSURTWKPSK-HKBUGEINSA-N. The full InChI is InChI=1S/C22H32Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h7,9-12,18-19,25H,6,8,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/b9-7+/t18-,19+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide?
(2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide has a molecular weight of 535.49 g/mol, XLogP of 1.97, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 118720238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).