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

C38H36ClF3N4O5S — CID 142862340

IUPACmethyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[3-methyl-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)c(C)c2)cc1
InChIInChI=1S/C38H36ClF3N4O5S/c1-24-22-31(18-19-32(24)38(40,41)42)29-14-16-30(17-15-29)36(47)46(21-20-43-52(49,50)34-25(2)44-45(3)35(34)39)33(37(48)51-4)23-26-10-12-28(13-11-26)27-8-6-5-7-9-27/h5-19,22,33,43H,20-21,23H2,1-4H3/t33-/m0/s1
InChIKeyZYDLKEOPJKXESN-XIFFEERXSA-N
MW753.24 g/mol
LogP7.25
Rot. Bonds12

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

methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[3-methyl-4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 142862340) has the molecular formula C38H36ClF3N4O5S and a molecular weight of 753.24 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[3-methyl-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-[3-methyl-4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID142862340
Molecular FormulaC38H36ClF3N4O5S
Molecular Weight753.24 g/mol
Exact Mass752.20
IUPAC Namemethyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[3-methyl-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)c(C)c2)cc1
InChIInChI=1S/C38H36ClF3N4O5S/c1-24-22-31(18-19-32(24)38(40,41)42)29-14-16-30(17-15-29)36(47)46(21-20-43-52(49,50)34-25(2)44-45(3)35(34)39)33(37(48)51-4)23-26-10-12-28(13-11-26)27-8-6-5-7-9-27/h5-19,22,33,43H,20-21,23H2,1-4H3/t33-/m0/s1
InChIKeyZYDLKEOPJKXESN-XIFFEERXSA-N
XLogP7.25
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.24
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[3-methyl-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-[3-methyl-4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate (CID 142862340) is methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[3-methyl-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-[3-methyl-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-[3-methyl-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)c(C)c2)cc1.
What is the InChIKey of methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[3-methyl-4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is ZYDLKEOPJKXESN-XIFFEERXSA-N. The full InChI is InChI=1S/C38H36ClF3N4O5S/c1-24-22-31(18-19-32(24)38(40,41)42)29-14-16-30(17-15-29)36(47)46(21-20-43-52(49,50)34-25(2)44-45(3)35(34)39)33(37(48)51-4)23-26-10-12-28(13-11-26)27-8-6-5-7-9-27/h5-19,22,33,43H,20-21,23H2,1-4H3/t33-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[3-methyl-4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
methyl (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[3-methyl-4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 753.24 g/mol, XLogP of 7.25, 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-[3-methyl-4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 142862340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).