methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate

C42H39F3N2O7S2 — CID 58717993

IUPACmethyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C[C@@H]1CCCN1S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C42H39F3N2O7S2/c1-54-41(49)37(27-29-14-16-31(17-15-29)30-9-4-3-5-10-30)46(40(48)34-20-18-32(19-21-34)33-22-24-35(25-23-33)42(43,44)45)28-36-11-8-26-47(36)56(52,53)39-13-7-6-12-38(39)55(2,50)51/h3-7,9-10,12-25,36-37H,8,11,26-28H2,1-2H3/t36-,37-/m0/s1
InChIKeyLNRSNCLXHHUVRL-BCRBLDSWSA-N
MW804.91 g/mol
LogP7.52
Rot. Bonds12

About methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate

methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 58717993) has the molecular formula C42H39F3N2O7S2 and a molecular weight of 804.91 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID58717993
Molecular FormulaC42H39F3N2O7S2
Molecular Weight804.91 g/mol
Exact Mass804.22
IUPAC Namemethyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C[C@@H]1CCCN1S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C42H39F3N2O7S2/c1-54-41(49)37(27-29-14-16-31(17-15-29)30-9-4-3-5-10-30)46(40(48)34-20-18-32(19-21-34)33-22-24-35(25-23-33)42(43,44)45)28-36-11-8-26-47(36)56(52,53)39-13-7-6-12-38(39)55(2,50)51/h3-7,9-10,12-25,36-37H,8,11,26-28H2,1-2H3/t36-,37-/m0/s1
InChIKeyLNRSNCLXHHUVRL-BCRBLDSWSA-N
XLogP7.52
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717955
(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 11548993
2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid
CID 58717700
N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16829927
(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717794
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate
CID 97002280
(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58717737
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
CID 68644141
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide
CID 69082790

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate (CID 58717993) is methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C[C@@H]1CCCN1S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is LNRSNCLXHHUVRL-BCRBLDSWSA-N. The full InChI is InChI=1S/C42H39F3N2O7S2/c1-54-41(49)37(27-29-14-16-31(17-15-29)30-9-4-3-5-10-30)46(40(48)34-20-18-32(19-21-34)33-22-24-35(25-23-33)42(43,44)45)28-36-11-8-26-47(36)56(52,53)39-13-7-6-12-38(39)55(2,50)51/h3-7,9-10,12-25,36-37H,8,11,26-28H2,1-2H3/t36-,37-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 804.91 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 58717993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).