1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid

C32H32F2N4O9S — CID 68507093

About 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid

1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 68507093) has the molecular formula C32H32F2N4O9S and a molecular weight of 686.69 g/mol. Its IUPAC name is 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 68507093
• Molecular Formula: C32H32F2N4O9S
• Molecular Weight: 686.69 g/mol
• Exact Mass: 686.19
• IUPAC Name: 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(C2C(C(=O)O)CCN2C(=O)[C@@H](Nc2cc(C(N)=O)ccc2F)c2ccc(F)c(OC)c2)c1
• InChI: InChI=1S/C32H32F2N4O9S/c1-46-25-14-16(3-9-23(25)34)27(37-24-13-17(29(35)39)4-8-22(24)33)30(40)38-12-11-20(31(41)42)28(38)21-15-18(36-32(43)47-2)5-10-26(21)48(44,45)19-6-7-19/h3-5,8-10,13-15,19-20,27-28,37H,6-7,11-12H2,1-2H3,(H2,35,39)(H,36,43)(H,41,42)/t20?,27-,28?/m0/s1
• InChIKey: SEYSYPPIEKLUHD-RJDWQLLHSA-N
• XLogP: 4.01
• TPSA: 194.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid (CID 68507093) is 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid is COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(C2C(C(=O)O)CCN2C(=O)[C@@H](Nc2cc(C(N)=O)ccc2F)c2ccc(F)c(OC)c2)c1.

What is the InChIKey of 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SEYSYPPIEKLUHD-RJDWQLLHSA-N. The full InChI is InChI=1S/C32H32F2N4O9S/c1-46-25-14-16(3-9-23(25)34)27(37-24-13-17(29(35)39)4-8-22(24)33)30(40)38-12-11-20(31(41)42)28(38)21-15-18(36-32(43)47-2)5-10-26(21)48(44,45)19-6-7-19/h3-5,8-10,13-15,19-20,27-28,37H,6-7,11-12H2,1-2H3,(H2,35,39)(H,36,43)(H,41,42)/t20?,27-,28?/m0/s1.

What are the key properties of 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid?

1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 686.69 g/mol, XLogP of 4.01, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68507093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).