2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide

C35H45N3O6S — CID 133236453

IUPAC2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
SMILESCOc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)C(Cc2ccccc2)C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C35H45N3O6S/c1-26(2)44-23-7-22-36-35(40)33(24-28-8-5-4-6-9-28)38(25-29-10-17-31(43-3)18-11-29)34(39)21-14-27-12-19-32(20-13-27)45(41,42)37-30-15-16-30/h4-6,8-13,17-20,26,30,33,37H,7,14-16,21-25H2,1-3H3,(H,36,40)
InChIKeyRYKHFXKTSBZQCZ-UHFFFAOYSA-N
MW635.83 g/mol
LogP4.64
Rot. Bonds18

About 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide

2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 133236453) has the molecular formula C35H45N3O6S and a molecular weight of 635.83 g/mol. Its IUPAC name is 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

Compound Name2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
PubChem CID133236453
Molecular FormulaC35H45N3O6S
Molecular Weight635.83 g/mol
Exact Mass635.30
IUPAC Name2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
SMILESCOc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)C(Cc2ccccc2)C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C35H45N3O6S/c1-26(2)44-23-7-22-36-35(40)33(24-28-8-5-4-6-9-28)38(25-29-10-17-31(43-3)18-11-29)34(39)21-14-27-12-19-32(20-13-27)45(41,42)37-30-15-16-30/h4-6,8-13,17-20,26,30,33,37H,7,14-16,21-25H2,1-3H3,(H,36,40)
InChIKeyRYKHFXKTSBZQCZ-UHFFFAOYSA-N
XLogP4.64
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.83
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133214981
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133213871
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214992
N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236299
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 133213419
2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213949
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 133214457
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-[2-[(2-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]propanamide
CID 133238619
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 133238601
2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236349
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133236351

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide?
The IUPAC name of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide (CID 133236453) is 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide.
What is the SMILES notation for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide?
The canonical SMILES for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide is COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)C(Cc2ccccc2)C(=O)NCCCOC(C)C)cc1.
What is the InChIKey of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide?
The InChIKey is RYKHFXKTSBZQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6S/c1-26(2)44-23-7-22-36-35(40)33(24-28-8-5-4-6-9-28)38(25-29-10-17-31(43-3)18-11-29)34(39)21-14-27-12-19-32(20-13-27)45(41,42)37-30-15-16-30/h4-6,8-13,17-20,26,30,33,37H,7,14-16,21-25H2,1-3H3,(H,36,40).
What are the key properties of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide?
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 635.83 g/mol, XLogP of 4.64, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 133236453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).