ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate

C31H38N2O7S — CID 76742156

IUPACethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate
SMILESCCOC(=O)C(C)c1cccc(Oc2ccc(N(C)S(C)(=O)=O)cc2CN(C(=O)OC)C(C)Cc2ccccc2)c1
InChIInChI=1S/C31H38N2O7S/c1-7-39-30(34)23(3)25-14-11-15-28(20-25)40-29-17-16-27(32(4)41(6,36)37)19-26(29)21-33(31(35)38-5)22(2)18-24-12-9-8-10-13-24/h8-17,19-20,22-23H,7,18,21H2,1-6H3
InChIKeyFRKXAGIRVSFLAP-UHFFFAOYSA-N
MW582.72 g/mol
LogP5.74
Rot. Bonds12

About ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate

ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate (PubChem CID 76742156) has the molecular formula C31H38N2O7S and a molecular weight of 582.72 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate
PubChem CID76742156
Molecular FormulaC31H38N2O7S
Molecular Weight582.72 g/mol
Exact Mass582.24
IUPAC Nameethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate
SMILESCCOC(=O)C(C)c1cccc(Oc2ccc(N(C)S(C)(=O)=O)cc2CN(C(=O)OC)C(C)Cc2ccccc2)c1
InChIInChI=1S/C31H38N2O7S/c1-7-39-30(34)23(3)25-14-11-15-28(20-25)40-29-17-16-27(32(4)41(6,36)37)19-26(29)21-33(31(35)38-5)22(2)18-24-12-9-8-10-13-24/h8-17,19-20,22-23H,7,18,21H2,1-6H3
InChIKeyFRKXAGIRVSFLAP-UHFFFAOYSA-N
XLogP5.74
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid
CID 75044679
ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate
CID 76742153
2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid
CID 44538030
2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid
CID 66875220
2-[4-[methyl(methylsulfonyl)amino]phenyl]-N-(1-phenylethyl)acetamide
CID 133260926
ethyl (2S)-2-phenylpropanoate
CID 7204861
dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153494
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100519259
ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate
CID 99809151
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59569945
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate (CID 76742156) is ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate is CCOC(=O)C(C)c1cccc(Oc2ccc(N(C)S(C)(=O)=O)cc2CN(C(=O)OC)C(C)Cc2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate?
The InChIKey is FRKXAGIRVSFLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7S/c1-7-39-30(34)23(3)25-14-11-15-28(20-25)40-29-17-16-27(32(4)41(6,36)37)19-26(29)21-33(31(35)38-5)22(2)18-24-12-9-8-10-13-24/h8-17,19-20,22-23H,7,18,21H2,1-6H3.
What are the key properties of ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate?
ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate has a molecular weight of 582.72 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate is sourced from PubChem (CID 76742156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).