ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

C33H35F3N4O9S — CID 174592962

IUPACethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1ccc(OCC(COS(=O)(=O)c2ccc(C)cc2)OC(C)=O)cc1)N=[N+]=[N-]
InChIInChI=1S/C33H35F3N4O9S/c1-4-46-32(43)30(18-23-7-11-25(12-8-23)33(34,35)36)38-31(42)29(39-40-37)17-24-9-13-26(14-10-24)47-19-27(49-22(3)41)20-48-50(44,45)28-15-5-21(2)6-16-28/h5-16,27,29-30H,4,17-20H2,1-3H3,(H,38,42)/t27?,29-,30?/m0/s1
InChIKeyIMKAHHHBFDFPLW-DFQUZENCSA-N
MW720.72 g/mol
LogP5.24
Rot. Bonds17

About ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 174592962) has the molecular formula C33H35F3N4O9S and a molecular weight of 720.72 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID174592962
Molecular FormulaC33H35F3N4O9S
Molecular Weight720.72 g/mol
Exact Mass720.21
IUPAC Nameethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1ccc(OCC(COS(=O)(=O)c2ccc(C)cc2)OC(C)=O)cc1)N=[N+]=[N-]
InChIInChI=1S/C33H35F3N4O9S/c1-4-46-32(43)30(18-23-7-11-25(12-8-23)33(34,35)36)38-31(42)29(39-40-37)17-24-9-13-26(14-10-24)47-19-27(49-22(3)41)20-48-50(44,45)28-15-5-21(2)6-16-28/h5-16,27,29-30H,4,17-20H2,1-3H3,(H,38,42)/t27?,29-,30?/m0/s1
InChIKeyIMKAHHHBFDFPLW-DFQUZENCSA-N
XLogP5.24
TPSA183.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.72
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)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

methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate
CID 57482746
2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid
CID 175266035
methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 59621061
methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate
CID 59552598
methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate
CID 59552634
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
CID 162156858
methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
CID 87689774
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 174592962) is ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1ccc(OCC(COS(=O)(=O)c2ccc(C)cc2)OC(C)=O)cc1)N=[N+]=[N-].
What is the InChIKey of ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is IMKAHHHBFDFPLW-DFQUZENCSA-N. The full InChI is InChI=1S/C33H35F3N4O9S/c1-4-46-32(43)30(18-23-7-11-25(12-8-23)33(34,35)36)38-31(42)29(39-40-37)17-24-9-13-26(14-10-24)47-19-27(49-22(3)41)20-48-50(44,45)28-15-5-21(2)6-16-28/h5-16,27,29-30H,4,17-20H2,1-3H3,(H,38,42)/t27?,29-,30?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 720.72 g/mol, XLogP of 5.24, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 174592962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).