methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate

C37H34ClF3N4O5S — CID 58717844

IUPACmethyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(CCNS(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H34ClF3N4O5S/c1-24-33(34(38)44(2)43-24)51(48,49)42-21-22-45(32(36(47)50-3)23-25-9-11-27(12-10-25)26-7-5-4-6-8-26)35(46)30-15-13-28(14-16-30)29-17-19-31(20-18-29)37(39,40)41/h4-20,32,42H,21-23H2,1-3H3/t32-/m0/s1
InChIKeyOSJTWWFHOVAKPL-YTTGMZPUSA-N
MW739.22 g/mol
LogP6.94
Rot. Bonds12

About methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate

methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 58717844) has the molecular formula C37H34ClF3N4O5S and a molecular weight of 739.22 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID58717844
Molecular FormulaC37H34ClF3N4O5S
Molecular Weight739.22 g/mol
Exact Mass738.19
IUPAC Namemethyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(CCNS(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H34ClF3N4O5S/c1-24-33(34(38)44(2)43-24)51(48,49)42-21-22-45(32(36(47)50-3)23-25-9-11-27(12-10-25)26-7-5-4-6-8-26)35(46)30-15-13-28(14-16-30)29-17-19-31(20-18-29)37(39,40)41/h4-20,32,42H,21-23H2,1-3H3/t32-/m0/s1
InChIKeyOSJTWWFHOVAKPL-YTTGMZPUSA-N
XLogP6.94
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.22
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate (CID 58717844) is methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(CCNS(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is OSJTWWFHOVAKPL-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H34ClF3N4O5S/c1-24-33(34(38)44(2)43-24)51(48,49)42-21-22-45(32(36(47)50-3)23-25-9-11-27(12-10-25)26-7-5-4-6-8-26)35(46)30-15-13-28(14-16-30)29-17-19-31(20-18-29)37(39,40)41/h4-20,32,42H,21-23H2,1-3H3/t32-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 739.22 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 58717844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).