(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C42H37F3N2O7S — CID 58717955

IUPAC(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC[C@H]1CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C42H37F3N2O7S/c1-54-41(51)36-11-5-6-12-38(36)55(52,53)47-25-7-10-35(47)27-46(37(40(49)50)26-28-13-15-30(16-14-28)29-8-3-2-4-9-29)39(48)33-19-17-31(18-20-33)32-21-23-34(24-22-32)42(43,44)45/h2-6,8-9,11-24,35,37H,7,10,25-27H2,1H3,(H,49,50)/t35-,37-/m0/s1
InChIKeyPAUCRTZCPHSYCU-JSXFGMRASA-N
MW770.83 g/mol
LogP7.82
Rot. Bonds12

About (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58717955) has the molecular formula C42H37F3N2O7S and a molecular weight of 770.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58717955
Molecular FormulaC42H37F3N2O7S
Molecular Weight770.83 g/mol
Exact Mass770.23
IUPAC Name(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC[C@H]1CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C42H37F3N2O7S/c1-54-41(51)36-11-5-6-12-38(36)55(52,53)47-25-7-10-35(47)27-46(37(40(49)50)26-28-13-15-30(16-14-28)29-8-3-2-4-9-29)39(48)33-19-17-31(18-20-33)32-21-23-34(24-22-32)42(43,44)45/h2-6,8-9,11-24,35,37H,7,10,25-27H2,1H3,(H,49,50)/t35-,37-/m0/s1
InChIKeyPAUCRTZCPHSYCU-JSXFGMRASA-N
XLogP7.82
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.83
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717993
(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
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295
(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717794
methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate
CID 97002280
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58718014
N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16829927
CID 142862160
CID 142862160
(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58717737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58717955) is (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is COC(=O)c1ccccc1S(=O)(=O)N1CCC[C@H]1CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is PAUCRTZCPHSYCU-JSXFGMRASA-N. The full InChI is InChI=1S/C42H37F3N2O7S/c1-54-41(51)36-11-5-6-12-38(36)55(52,53)47-25-7-10-35(47)27-46(37(40(49)50)26-28-13-15-30(16-14-28)29-8-3-2-4-9-29)39(48)33-19-17-31(18-20-33)32-21-23-34(24-22-32)42(43,44)45/h2-6,8-9,11-24,35,37H,7,10,25-27H2,1H3,(H,49,50)/t35-,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 770.83 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58717955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).