N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide

C39H45N3O6S — CID 133236351

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CCNC(=O)C(Cc2ccccc2)N(Cc2ccc(OC)cc2)C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C39H45N3O6S/c1-47-34-17-10-31(11-18-34)24-25-40-39(44)37(28-32-8-4-3-5-9-32)42(29-33-12-19-35(48-2)20-13-33)38(43)23-16-30-14-21-36(22-15-30)49(45,46)41-26-6-7-27-41/h3-5,8-15,17-22,37H,6-7,16,23-29H2,1-2H3,(H,40,44)
InChIKeyTWLNCLVBCIFDSD-UHFFFAOYSA-N
MW683.87 g/mol
LogP5.42
Rot. Bonds16

About N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133236351) has the molecular formula C39H45N3O6S and a molecular weight of 683.87 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide
PubChem CID133236351
Molecular FormulaC39H45N3O6S
Molecular Weight683.87 g/mol
Exact Mass683.30
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CCNC(=O)C(Cc2ccccc2)N(Cc2ccc(OC)cc2)C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C39H45N3O6S/c1-47-34-17-10-31(11-18-34)24-25-40-39(44)37(28-32-8-4-3-5-9-32)42(29-33-12-19-35(48-2)20-13-33)38(43)23-16-30-14-21-36(22-15-30)49(45,46)41-26-6-7-27-41/h3-5,8-15,17-22,37H,6-7,16,23-29H2,1-2H3,(H,40,44)
InChIKeyTWLNCLVBCIFDSD-UHFFFAOYSA-N
XLogP5.42
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236349
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 N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide (CID 133236351) is N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide is COc1ccc(CCNC(=O)C(Cc2ccccc2)N(Cc2ccc(OC)cc2)C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is TWLNCLVBCIFDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O6S/c1-47-34-17-10-31(11-18-34)24-25-40-39(44)37(28-32-8-4-3-5-9-32)42(29-33-12-19-35(48-2)20-13-33)38(43)23-16-30-14-21-36(22-15-30)49(45,46)41-26-6-7-27-41/h3-5,8-15,17-22,37H,6-7,16,23-29H2,1-2H3,(H,40,44).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 683.87 g/mol, XLogP of 5.42, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133236351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).