3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid

C30H27FN6O5S — CID 175584584

About 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid

3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 175584584) has the molecular formula C30H27FN6O5S and a molecular weight of 602.65 g/mol. Its IUPAC name is 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid
• PubChem CID: 175584584
• Molecular Formula: C30H27FN6O5S
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.17
• IUPAC Name: 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid
• SMILES: O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(OC4CCN(C(=O)O)C4)cc3)cc2C1=O
• InChI: InChI=1S/C30H27FN6O5S/c31-23-13-18(17-3-5-19(6-4-17)42-20-7-10-35(14-20)30(40)41)12-21-22(23)15-37(28(21)39)26(27(38)34-29-32-8-11-43-29)25-24-2-1-9-36(24)16-33-25/h3-6,8,11-13,16,20,26H,1-2,7,9-10,14-15H2,(H,40,41)(H,32,34,38)
• InChIKey: RHRGNMJHQQINCD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid (CID 175584584) is 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid is O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(OC4CCN(C(=O)O)C4)cc3)cc2C1=O.

What is the InChIKey of 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid?

The InChIKey is RHRGNMJHQQINCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O5S/c31-23-13-18(17-3-5-19(6-4-17)42-20-7-10-35(14-20)30(40)41)12-21-22(23)15-37(28(21)39)26(27(38)34-29-32-8-11-43-29)25-24-2-1-9-36(24)16-33-25/h3-6,8,11-13,16,20,26H,1-2,7,9-10,14-15H2,(H,40,41)(H,32,34,38).

What are the key properties of 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid?

3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 602.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175584584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).