(2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid

C32H30FN3O7S — CID 25001516

IUPAC(2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc([C@@H](Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2ccccc2S(=O)(=O)C2CC2)ccc1F
InChIInChI=1S/C32H30FN3O7S/c1-43-26-16-19(7-11-25(26)33)28(35-20-8-6-18-12-14-34-30(37)24(18)17-20)31(38)36-15-13-23(32(39)40)29(36)22-4-2-3-5-27(22)44(41,42)21-9-10-21/h2-8,11-12,14,16-17,21,23,28-29,35H,9-10,13,15H2,1H3,(H,34,37)(H,39,40)/t23-,28+,29-/m0/s1
InChIKeyZIROGRBJTLMLNQ-QKZGOTKPSA-N
MW619.67 g/mol
LogP4.44
Rot. Bonds9

About (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid

(2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 25001516) has the molecular formula C32H30FN3O7S and a molecular weight of 619.67 g/mol. Its IUPAC name is (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID25001516
Molecular FormulaC32H30FN3O7S
Molecular Weight619.67 g/mol
Exact Mass619.18
IUPAC Name(2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc([C@@H](Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2ccccc2S(=O)(=O)C2CC2)ccc1F
InChIInChI=1S/C32H30FN3O7S/c1-43-26-16-19(7-11-25(26)33)28(35-20-8-6-18-12-14-34-30(37)24(18)17-20)31(38)36-15-13-23(32(39)40)29(36)22-4-2-3-5-27(22)44(41,42)21-9-10-21/h2-8,11-12,14,16-17,21,23,28-29,35H,9-10,13,15H2,1H3,(H,34,37)(H,39,40)/t23-,28+,29-/m0/s1
InChIKeyZIROGRBJTLMLNQ-QKZGOTKPSA-N
XLogP4.44
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.67
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid (CID 25001516) is (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid is COc1cc([C@@H](Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2ccccc2S(=O)(=O)C2CC2)ccc1F.
What is the InChIKey of (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZIROGRBJTLMLNQ-QKZGOTKPSA-N. The full InChI is InChI=1S/C32H30FN3O7S/c1-43-26-16-19(7-11-25(26)33)28(35-20-8-6-18-12-14-34-30(37)24(18)17-20)31(38)36-15-13-23(32(39)40)29(36)22-4-2-3-5-27(22)44(41,42)21-9-10-21/h2-8,11-12,14,16-17,21,23,28-29,35H,9-10,13,15H2,1H3,(H,34,37)(H,39,40)/t23-,28+,29-/m0/s1.
What are the key properties of (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid?
(2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 619.67 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 25001516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).