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

C32H32F2N4O8S — CID 70569812

IUPAC(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@@H](C(=O)O)[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F
InChIInChI=1S/C32H32F2N4O8S/c1-16(39)36-19-5-10-27(47(44,45)20-6-7-20)22(15-19)29-21(32(42)43)11-12-38(29)31(41)28(17-3-9-24(34)26(14-17)46-2)37-25-13-18(30(35)40)4-8-23(25)33/h3-5,8-10,13-15,20-21,28-29,37H,6-7,11-12H2,1-2H3,(H2,35,40)(H,36,39)(H,42,43)/t21-,28-,29-/m1/s1
InChIKeyKRDKBTKIENWMIE-HBTXSTMGSA-N
MW670.69 g/mol
LogP3.79
Rot. Bonds11

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

(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70569812) has the molecular formula C32H32F2N4O8S and a molecular weight of 670.69 g/mol. Its IUPAC name is (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID70569812
Molecular FormulaC32H32F2N4O8S
Molecular Weight670.69 g/mol
Exact Mass670.19
IUPAC Name(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@@H](C(=O)O)[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F
InChIInChI=1S/C32H32F2N4O8S/c1-16(39)36-19-5-10-27(47(44,45)20-6-7-20)22(15-19)29-21(32(42)43)11-12-38(29)31(41)28(17-3-9-24(34)26(14-17)46-2)37-25-13-18(30(35)40)4-8-23(25)33/h3-5,8-10,13-15,20-21,28-29,37H,6-7,11-12H2,1-2H3,(H2,35,40)(H,36,39)(H,42,43)/t21-,28-,29-/m1/s1
InChIKeyKRDKBTKIENWMIE-HBTXSTMGSA-N
XLogP3.79
TPSA185.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.69
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 70569812) is (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]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(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.
What is the InChIKey of (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KRDKBTKIENWMIE-HBTXSTMGSA-N. The full InChI is InChI=1S/C32H32F2N4O8S/c1-16(39)36-19-5-10-27(47(44,45)20-6-7-20)22(15-19)29-21(32(42)43)11-12-38(29)31(41)28(17-3-9-24(34)26(14-17)46-2)37-25-13-18(30(35)40)4-8-23(25)33/h3-5,8-10,13-15,20-21,28-29,37H,6-7,11-12H2,1-2H3,(H2,35,40)(H,36,39)(H,42,43)/t21-,28-,29-/m1/s1.
What are the key properties of (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid?
(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 670.69 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70569812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).