2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide

C38H43N3O5S — CID 133236349

IUPAC2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESCOc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C(Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C38H43N3O5S/c1-46-34-19-14-33(15-20-34)29-41(37(42)23-18-31-16-21-35(22-17-31)47(44,45)40-26-8-9-27-40)36(28-32-12-6-3-7-13-32)38(43)39-25-24-30-10-4-2-5-11-30/h2-7,10-17,19-22,36H,8-9,18,23-29H2,1H3,(H,39,43)
InChIKeyDEGIDGNYGSPEJV-UHFFFAOYSA-N
MW653.85 g/mol
LogP5.41
Rot. Bonds15

About 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide

2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide (PubChem CID 133236349) has the molecular formula C38H43N3O5S and a molecular weight of 653.85 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
PubChem CID133236349
Molecular FormulaC38H43N3O5S
Molecular Weight653.85 g/mol
Exact Mass653.29
IUPAC Name2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESCOc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C(Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C38H43N3O5S/c1-46-34-19-14-33(15-20-34)29-41(37(42)23-18-31-16-21-35(22-17-31)47(44,45)40-26-8-9-27-40)36(28-32-12-6-3-7-13-32)38(43)39-25-24-30-10-4-2-5-11-30/h2-7,10-17,19-22,36H,8-9,18,23-29H2,1H3,(H,39,43)
InChIKeyDEGIDGNYGSPEJV-UHFFFAOYSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133236351
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133213849
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133213871
N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133238523
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236299
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133236222
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632
N-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133236661
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214854
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236716
N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149209

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide (CID 133236349) is 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide is COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C(Cc2ccccc2)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
The InChIKey is DEGIDGNYGSPEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O5S/c1-46-34-19-14-33(15-20-34)29-41(37(42)23-18-31-16-21-35(22-17-31)47(44,45)40-26-8-9-27-40)36(28-32-12-6-3-7-13-32)38(43)39-25-24-30-10-4-2-5-11-30/h2-7,10-17,19-22,36H,8-9,18,23-29H2,1H3,(H,39,43).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide has a molecular weight of 653.85 g/mol, XLogP of 5.41, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 133236349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).