4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid

C36H27F5N2O7S — CID 175040498

IUPAC4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(-c3ccoc3)cc2)C(=O)[C@]2(OCc3ccccc3)CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C36H27F5N2O7S/c37-28-29(38)31(40)33(32(41)30(28)39)51(47,48)43-17-4-16-36(43,50-20-23-5-2-1-3-6-23)35(46)42(27-13-11-25(12-14-27)34(44)45)19-22-7-9-24(10-8-22)26-15-18-49-21-26/h1-3,5-15,18,21H,4,16-17,19-20H2,(H,44,45)/t36-/m1/s1
InChIKeyVVKUKZCZQYTLDQ-PSXMRANNSA-N
MW726.68 g/mol
LogP7.27
Rot. Bonds11

About 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid

4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 175040498) has the molecular formula C36H27F5N2O7S and a molecular weight of 726.68 g/mol. Its IUPAC name is 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID175040498
Molecular FormulaC36H27F5N2O7S
Molecular Weight726.68 g/mol
Exact Mass726.15
IUPAC Name4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(-c3ccoc3)cc2)C(=O)[C@]2(OCc3ccccc3)CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C36H27F5N2O7S/c37-28-29(38)31(40)33(32(41)30(28)39)51(47,48)43-17-4-16-36(43,50-20-23-5-2-1-3-6-23)35(46)42(27-13-11-25(12-14-27)34(44)45)19-22-7-9-24(10-8-22)26-15-18-49-21-26/h1-3,5-15,18,21H,4,16-17,19-20H2,(H,44,45)/t36-/m1/s1
InChIKeyVVKUKZCZQYTLDQ-PSXMRANNSA-N
XLogP7.27
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.68
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate
CID 175038901
benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate
CID 175038903
4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid
CID 175041874
benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate
CID 175342552
4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid
CID 175043189
4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid
CID 175343505
N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140895041
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate
CID 158884071
4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid
CID 167505936
1-(aminomethyl)-N-benzyl-N-phenylcycloheptane-1-carboxamide
CID 113310819
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 162565128

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid (CID 175040498) is 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(N(Cc2ccc(-c3ccoc3)cc2)C(=O)[C@]2(OCc3ccccc3)CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is VVKUKZCZQYTLDQ-PSXMRANNSA-N. The full InChI is InChI=1S/C36H27F5N2O7S/c37-28-29(38)31(40)33(32(41)30(28)39)51(47,48)43-17-4-16-36(43,50-20-23-5-2-1-3-6-23)35(46)42(27-13-11-25(12-14-27)34(44)45)19-22-7-9-24(10-8-22)26-15-18-49-21-26/h1-3,5-15,18,21H,4,16-17,19-20H2,(H,44,45)/t36-/m1/s1.
What are the key properties of 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid?
4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 726.68 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-3-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 175040498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).