(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid

C31H33F2N5O8S — CID 70569801

IUPAC(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2cc(NC(=O)N(C)C)ccc2S(C)(=O)=O)ccc1F
InChIInChI=1S/C31H33F2N5O8S/c1-37(2)31(43)35-18-7-10-25(47(4,44)45)20(15-18)27-19(30(41)42)11-12-38(27)29(40)26(16-5-9-22(33)24(14-16)46-3)36-23-13-17(28(34)39)6-8-21(23)32/h5-10,13-15,19,26-27,36H,11-12H2,1-4H3,(H2,34,39)(H,35,43)(H,41,42)/t19-,26+,27+/m0/s1
InChIKeyRPDNLWRILMXRBF-GTKZSKITSA-N
MW673.70 g/mol
LogP3.40
Rot. Bonds10

About (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid

(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid (PubChem CID 70569801) has the molecular formula C31H33F2N5O8S and a molecular weight of 673.70 g/mol. Its IUPAC name is (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid
PubChem CID70569801
Molecular FormulaC31H33F2N5O8S
Molecular Weight673.70 g/mol
Exact Mass673.20
IUPAC Name(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2cc(NC(=O)N(C)C)ccc2S(C)(=O)=O)ccc1F
InChIInChI=1S/C31H33F2N5O8S/c1-37(2)31(43)35-18-7-10-25(47(4,44)45)20(15-18)27-19(30(41)42)11-12-38(27)29(40)26(16-5-9-22(33)24(14-16)46-3)36-23-13-17(28(34)39)6-8-21(23)32/h5-10,13-15,19,26-27,36H,11-12H2,1-4H3,(H2,34,39)(H,35,43)(H,41,42)/t19-,26+,27+/m0/s1
InChIKeyRPDNLWRILMXRBF-GTKZSKITSA-N
XLogP3.40
TPSA188.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.70
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid (CID 70569801) is (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid is COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2cc(NC(=O)N(C)C)ccc2S(C)(=O)=O)ccc1F.
What is the InChIKey of (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RPDNLWRILMXRBF-GTKZSKITSA-N. The full InChI is InChI=1S/C31H33F2N5O8S/c1-37(2)31(43)35-18-7-10-25(47(4,44)45)20(15-18)27-19(30(41)42)11-12-38(27)29(40)26(16-5-9-22(33)24(14-16)46-3)36-23-13-17(28(34)39)6-8-21(23)32/h5-10,13-15,19,26-27,36H,11-12H2,1-4H3,(H2,34,39)(H,35,43)(H,41,42)/t19-,26+,27+/m0/s1.
What are the key properties of (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid?
(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 673.70 g/mol, XLogP of 3.40, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70569801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).