N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

C25H42FN3O5S — CID 67627173

IUPACN-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESCC(C)CCN(CC(O)[C@H](Cc1ccc(F)cc1)NC(=O)C(C)CS(C)(=O)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C25H42FN3O5S/c1-17(2)12-13-29(24(32)28-25(4,5)6)15-22(30)21(14-19-8-10-20(26)11-9-19)27-23(31)18(3)16-35(7,33)34/h8-11,17-18,21-22,30H,12-16H2,1-7H3,(H,27,31)(H,28,32)/t18?,21-,22?/m0/s1
InChIKeyOVNTUIWGLOIHPG-QUENFVSXSA-N
MW515.69 g/mol
LogP2.75
Rot. Bonds12

About N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (PubChem CID 67627173) has the molecular formula C25H42FN3O5S and a molecular weight of 515.69 g/mol. Its IUPAC name is N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
PubChem CID67627173
Molecular FormulaC25H42FN3O5S
Molecular Weight515.69 g/mol
Exact Mass515.28
IUPAC NameN-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESCC(C)CCN(CC(O)[C@H](Cc1ccc(F)cc1)NC(=O)C(C)CS(C)(=O)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C25H42FN3O5S/c1-17(2)12-13-29(24(32)28-25(4,5)6)15-22(30)21(14-19-8-10-20(26)11-9-19)27-23(31)18(3)16-35(7,33)34/h8-11,17-18,21-22,30H,12-16H2,1-7H3,(H,27,31)(H,28,32)/t18?,21-,22?/m0/s1
InChIKeyOVNTUIWGLOIHPG-QUENFVSXSA-N
XLogP2.75
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide 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 N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The IUPAC name of N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (CID 67627173) is N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is CC(C)CCN(CC(O)[C@H](Cc1ccc(F)cc1)NC(=O)C(C)CS(C)(=O)=O)C(=O)NC(C)(C)C.
What is the InChIKey of N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The InChIKey is OVNTUIWGLOIHPG-QUENFVSXSA-N. The full InChI is InChI=1S/C25H42FN3O5S/c1-17(2)12-13-29(24(32)28-25(4,5)6)15-22(30)21(14-19-8-10-20(26)11-9-19)27-23(31)18(3)16-35(7,33)34/h8-11,17-18,21-22,30H,12-16H2,1-7H3,(H,27,31)(H,28,32)/t18?,21-,22?/m0/s1.
What are the key properties of N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide has a molecular weight of 515.69 g/mol, XLogP of 2.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 67627173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).