1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

About 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 69314186) has the molecular formula C25H29FN4O7S and a molecular weight of 548.59 g/mol. Its IUPAC name is 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name	1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID	69314186
Molecular Formula	C25H29FN4O7S
Molecular Weight	548.59 g/mol
Exact Mass	548.17
IUPAC Name	1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C2c3cccc(F)c3CN2C(=O)O)CN1C(C)=O)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C25H29FN4O7S/c1-3-15-10-25(15,23(33)28-38(36,37)16-7-8-16)27-22(32)20-9-14(11-29(20)13(2)31)21-17-5-4-6-19(26)18(17)12-30(21)24(34)35/h3-6,14-16,20-21H,1,7-12H2,2H3,(H,27,32)(H,28,33)(H,34,35)/t14-,15-,20+,21?,25-/m1/s1
InChIKey	OOADPQBMLHVWEO-UVMNOZRNSA-N
XLogP	1.27
TPSA	153.19 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 69314186) is 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C2c3cccc(F)c3CN2C(=O)O)CN1C(C)=O)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is OOADPQBMLHVWEO-UVMNOZRNSA-N. The full InChI is InChI=1S/C25H29FN4O7S/c1-3-15-10-25(15,23(33)28-38(36,37)16-7-8-16)27-22(32)20-9-14(11-29(20)13(2)31)21-17-5-4-6-19(26)18(17)12-30(21)24(34)35/h3-6,14-16,20-21H,1,7-12H2,2H3,(H,27,32)(H,28,33)(H,34,35)/t14-,15-,20+,21?,25-/m1/s1.

What are the key properties of 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 548.59 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-1-acetyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 69314186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).