(2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid

C20H21Br2N3O6S — CID 68850767

IUPAC(2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1ccccc1)OC[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C(=O)O
InChIInChI=1S/C20H21Br2N3O6S/c21-14-6-7-17(22)18(8-14)32(29,30)24-15-9-16(25(11-15)20(27)28)12-31-19(26)23-10-13-4-2-1-3-5-13/h1-8,15-16,24H,9-12H2,(H,23,26)(H,27,28)/t15-,16-/m1/s1
InChIKeyBVEXIVGXDSTCNQ-HZPDHXFCSA-N
MW591.28 g/mol
LogP3.54
Rot. Bonds7

About (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid

(2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid (PubChem CID 68850767) has the molecular formula C20H21Br2N3O6S and a molecular weight of 591.28 g/mol. Its IUPAC name is (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid
PubChem CID68850767
Molecular FormulaC20H21Br2N3O6S
Molecular Weight591.28 g/mol
Exact Mass588.95
IUPAC Name(2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1ccccc1)OC[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C(=O)O
InChIInChI=1S/C20H21Br2N3O6S/c21-14-6-7-17(22)18(8-14)32(29,30)24-15-9-16(25(11-15)20(27)28)12-31-19(26)23-10-13-4-2-1-3-5-13/h1-8,15-16,24H,9-12H2,(H,23,26)(H,27,28)/t15-,16-/m1/s1
InChIKeyBVEXIVGXDSTCNQ-HZPDHXFCSA-N
XLogP3.54
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.28
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 68851572
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 70963391
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 86635167
N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
CID 25196125
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 68850087
1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 25196692
2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 76641268
(2R)-2-(hydroxymethyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175472031
N-(2-aminocyclopropyl)-2,5-dibromobenzenesulfonamide
CID 43596915
(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
CID 68993872
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 143767543
2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 89142687

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid (CID 68850767) is (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid is O=C(NCc1ccccc1)OC[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C(=O)O.
What is the InChIKey of (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is BVEXIVGXDSTCNQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H21Br2N3O6S/c21-14-6-7-17(22)18(8-14)32(29,30)24-15-9-16(25(11-15)20(27)28)12-31-19(26)23-10-13-4-2-1-3-5-13/h1-8,15-16,24H,9-12H2,(H,23,26)(H,27,28)/t15-,16-/m1/s1.
What are the key properties of (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid?
(2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 591.28 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68850767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).