2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H39N3O6S — CID 133225388

IUPAC2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C31H39N3O6S/c1-23(2)20-32-31(36)29(19-24-10-7-6-8-11-24)33(21-25-12-9-13-28(18-25)40-4)30(35)22-34(41(5,37)38)26-14-16-27(39-3)17-15-26/h6-18,23,29H,19-22H2,1-5H3,(H,32,36)
InChIKeySQNAGRDITZISCE-UHFFFAOYSA-N
MW581.74 g/mol
LogP3.88
Rot. Bonds14

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

2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133225388) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133225388
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C31H39N3O6S/c1-23(2)20-32-31(36)29(19-24-10-7-6-8-11-24)33(21-25-12-9-13-28(18-25)40-4)30(35)22-34(41(5,37)38)26-14-16-27(39-3)17-15-26/h6-18,23,29H,19-22H2,1-5H3,(H,32,36)
InChIKeySQNAGRDITZISCE-UHFFFAOYSA-N
XLogP3.88
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225408
2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225466
(2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125109604
(2R)-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125110869
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125067351
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132624858
(2R)-N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100709060
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225448
N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125111534
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225413
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133225388) is 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is SQNAGRDITZISCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-23(2)20-32-31(36)29(19-24-10-7-6-8-11-24)33(21-25-12-9-13-28(18-25)40-4)30(35)22-34(41(5,37)38)26-14-16-27(39-3)17-15-26/h6-18,23,29H,19-22H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 581.74 g/mol, XLogP of 3.88, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133225388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).