(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

C28H35BrN2O8S — CID 122669164

IUPAC(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
SMILESCCOC(=O)C[C@@H]1[C@@H]([C@@H](NC(=O)OC(C)(C)C)c2ccc(Br)cc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C28H35BrN2O8S/c1-6-38-23(32)15-21-22(24(18-9-11-19(29)12-10-18)30-27(35)39-28(3,4)5)16-31(25(21)26(33)34)40(36,37)20-13-7-17(2)8-14-20/h7-14,21-22,24-25H,6,15-16H2,1-5H3,(H,30,35)(H,33,34)/t21-,22+,24+,25+/m1/s1
InChIKeyRIUDFAMOODIJTA-NJRQHTIISA-N
MW639.56 g/mol
LogP4.67
Rot. Bonds9

About (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

(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 (PubChem CID 122669164) has the molecular formula C28H35BrN2O8S and a molecular weight of 639.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122669164
Molecular FormulaC28H35BrN2O8S
Molecular Weight639.56 g/mol
Exact Mass638.13
IUPAC Name(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
SMILESCCOC(=O)C[C@@H]1[C@@H]([C@@H](NC(=O)OC(C)(C)C)c2ccc(Br)cc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C28H35BrN2O8S/c1-6-38-23(32)15-21-22(24(18-9-11-19(29)12-10-18)30-27(35)39-28(3,4)5)16-31(25(21)26(33)34)40(36,37)20-13-7-17(2)8-14-20/h7-14,21-22,24-25H,6,15-16H2,1-5H3,(H,30,35)(H,33,34)/t21-,22+,24+,25+/m1/s1
InChIKeyRIUDFAMOODIJTA-NJRQHTIISA-N
XLogP4.67
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)C[C@@H]1[C@@H]([C@@H](NC(=O)OC(C)(C)C)c2ccc(Br)cc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is RIUDFAMOODIJTA-NJRQHTIISA-N. The full InChI is InChI=1S/C28H35BrN2O8S/c1-6-38-23(32)15-21-22(24(18-9-11-19(29)12-10-18)30-27(35)39-28(3,4)5)16-31(25(21)26(33)34)40(36,37)20-13-7-17(2)8-14-20/h7-14,21-22,24-25H,6,15-16H2,1-5H3,(H,30,35)(H,33,34)/t21-,22+,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122669164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).