2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide

C36H38FN3O5S — CID 133214992

IUPAC2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccccc1CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C36H38FN3O5S/c1-45-34-10-6-5-9-29(34)24-38-36(42)33(23-27-7-3-2-4-8-27)40(25-28-11-16-30(37)17-12-28)35(41)22-15-26-13-20-32(21-14-26)46(43,44)39-31-18-19-31/h2-14,16-17,20-21,31,33,39H,15,18-19,22-25H2,1H3,(H,38,42)
InChIKeyZEOKUEYZHPDMBJ-UHFFFAOYSA-N
MW643.78 g/mol
LogP5.16
Rot. Bonds15

About 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide

2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 133214992) has the molecular formula C36H38FN3O5S and a molecular weight of 643.78 g/mol. Its IUPAC name is 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID133214992
Molecular FormulaC36H38FN3O5S
Molecular Weight643.78 g/mol
Exact Mass643.25
IUPAC Name2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccccc1CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C36H38FN3O5S/c1-45-34-10-6-5-9-29(34)24-38-36(42)33(23-27-7-3-2-4-8-27)40(25-28-11-16-30(37)17-12-28)35(41)22-15-26-13-20-32(21-14-26)46(43,44)39-31-18-19-31/h2-14,16-17,20-21,31,33,39H,15,18-19,22-25H2,1H3,(H,38,42)
InChIKeyZEOKUEYZHPDMBJ-UHFFFAOYSA-N
XLogP5.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133214981
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-[2-[(2-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]propanamide
CID 133238619
2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213949
N-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133236661
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 133214457
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133236453
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214854
N-[(4-fluorophenyl)methyl]-N-[1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
CID 133215138
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide
CID 133238067
N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 133238601
(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100620889
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 133238068

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide (CID 133214992) is 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide is COc1ccccc1CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is ZEOKUEYZHPDMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O5S/c1-45-34-10-6-5-9-29(34)24-38-36(42)33(23-27-7-3-2-4-8-27)40(25-28-11-16-30(37)17-12-28)35(41)22-15-26-13-20-32(21-14-26)46(43,44)39-31-18-19-31/h2-14,16-17,20-21,31,33,39H,15,18-19,22-25H2,1H3,(H,38,42).
What are the key properties of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide?
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 643.78 g/mol, XLogP of 5.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 133214992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).