N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

C33H42FN3O5S — CID 133263193

IUPACN-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C33H42FN3O5S/c1-6-42-30-20-13-12-19-28(30)37(43(5,40)41)22-14-21-31(38)36(24-26-17-10-11-18-27(26)34)29(32(39)35-33(2,3)4)23-25-15-8-7-9-16-25/h7-13,15-20,29H,6,14,21-24H2,1-5H3,(H,35,39)
InChIKeyUAWRWQQJFOAQBO-UHFFFAOYSA-N
MW611.78 g/mol
LogP5.33
Rot. Bonds14

About N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 133263193) has the molecular formula C33H42FN3O5S and a molecular weight of 611.78 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID133263193
Molecular FormulaC33H42FN3O5S
Molecular Weight611.78 g/mol
Exact Mass611.28
IUPAC NameN-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C33H42FN3O5S/c1-6-42-30-20-13-12-19-28(30)37(43(5,40)41)22-14-21-31(38)36(24-26-17-10-11-18-27(26)34)29(32(39)35-33(2,3)4)23-25-15-8-7-9-16-25/h7-13,15-20,29H,6,14,21-24H2,1-5H3,(H,35,39)
InChIKeyUAWRWQQJFOAQBO-UHFFFAOYSA-N
XLogP5.33
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125099444
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133263126
N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132632580
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 133262866
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133147714
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132632577
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100517004
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132634455
N-tert-butyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146864
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125093415
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 133147045
N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 125108169

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 133263193) is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is UAWRWQQJFOAQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O5S/c1-6-42-30-20-13-12-19-28(30)37(43(5,40)41)22-14-21-31(38)36(24-26-17-10-11-18-27(26)34)29(32(39)35-33(2,3)4)23-25-15-8-7-9-16-25/h7-13,15-20,29H,6,14,21-24H2,1-5H3,(H,35,39).
What are the key properties of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 611.78 g/mol, XLogP of 5.33, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133263193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).