4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate

C34H39BrN2O7S — CID 102440091

IUPAC4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)N1C(=O)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H39BrN2O7S/c1-22-12-18-26(19-13-22)45(41,42)36(5)28(20-23-10-8-7-9-11-23)31(38)37-29(33(40)43-6)21-27(32(39)44-34(2,3)4)30(37)24-14-16-25(35)17-15-24/h7-19,27-30H,20-21H2,1-6H3/t27-,28-,29-,30-/m0/s1
InChIKeyKIOYMVLKCCONIE-KRCBVYEFSA-N
MW699.66 g/mol
LogP5.46
Rot. Bonds9

About 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate (PubChem CID 102440091) has the molecular formula C34H39BrN2O7S and a molecular weight of 699.66 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate
PubChem CID102440091
Molecular FormulaC34H39BrN2O7S
Molecular Weight699.66 g/mol
Exact Mass698.17
IUPAC Name4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)N1C(=O)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H39BrN2O7S/c1-22-12-18-26(19-13-22)45(41,42)36(5)28(20-23-10-8-7-9-11-23)31(38)37-29(33(40)43-6)21-27(32(39)44-34(2,3)4)30(37)24-14-16-25(35)17-15-24/h7-19,27-30H,20-21H2,1-6H3/t27-,28-,29-,30-/m0/s1
InChIKeyKIOYMVLKCCONIE-KRCBVYEFSA-N
XLogP5.46
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R)-4-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122669164
ethyl (2S,3R,4R)-4-[(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 122675819
ethyl (2S,3R,4R)-4-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 122678281
Methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
CID 23735881
Methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(propan-2-ylcarbamoyl)pyrrolidine-3-carboxylate
CID 23908400
Methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23940899
Methyl 1-(4-bromophenyl)sulfonyl-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
CID 24101528
Methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(1-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
CID 24107194
Methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
CID 24153084
4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate
CID 102440090
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521812

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate (CID 102440091) is 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)N1C(=O)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate?
The InChIKey is KIOYMVLKCCONIE-KRCBVYEFSA-N. The full InChI is InChI=1S/C34H39BrN2O7S/c1-22-12-18-26(19-13-22)45(41,42)36(5)28(20-23-10-8-7-9-11-23)31(38)37-29(33(40)43-6)21-27(32(39)44-34(2,3)4)30(37)24-14-16-25(35)17-15-24/h7-19,27-30H,20-21H2,1-6H3/t27-,28-,29-,30-/m0/s1.
What are the key properties of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate has a molecular weight of 699.66 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)-1-[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 102440091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).