2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C37H43N3O6S — CID 133225466

IUPAC2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C37H43N3O6S/c1-28(2)24-38-37(42)35(23-29-12-7-5-8-13-29)39(25-31-16-11-17-34(22-31)45-3)36(41)26-40(47(4,43)44)32-18-20-33(21-19-32)46-27-30-14-9-6-10-15-30/h5-22,28,35H,23-27H2,1-4H3,(H,38,42)
InChIKeyZOICYUFDYGHEPP-UHFFFAOYSA-N
MW657.83 g/mol
LogP5.45
Rot. Bonds16

About 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133225466) has the molecular formula C37H43N3O6S and a molecular weight of 657.83 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133225466
Molecular FormulaC37H43N3O6S
Molecular Weight657.83 g/mol
Exact Mass657.29
IUPAC Name2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C37H43N3O6S/c1-28(2)24-38-37(42)35(23-29-12-7-5-8-13-29)39(25-31-16-11-17-34(22-31)45-3)36(41)26-40(47(4,43)44)32-18-20-33(21-19-32)46-27-30-14-9-6-10-15-30/h5-22,28,35H,23-27H2,1-4H3,(H,38,42)
InChIKeyZOICYUFDYGHEPP-UHFFFAOYSA-N
XLogP5.45
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225388
2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225408
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125067351
(2R)-N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100709060
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125112987
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125107700
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225431
(2R)-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125110869
(2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125109604
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132624858
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716466
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225448

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133225466) is 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is ZOICYUFDYGHEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O6S/c1-28(2)24-38-37(42)35(23-29-12-7-5-8-13-29)39(25-31-16-11-17-34(22-31)45-3)36(41)26-40(47(4,43)44)32-18-20-33(21-19-32)46-27-30-14-9-6-10-15-30/h5-22,28,35H,23-27H2,1-4H3,(H,38,42).
What are the key properties of 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 657.83 g/mol, XLogP of 5.45, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133225466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).