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

1-[(3R,5S)-1-[2-(but-2-enoylamino)acetyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 68663093) has the molecular formula C29H34FN5O8S and a molecular weight of 631.68 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[2-(but-2-enoylamino)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-[2-(but-2-enoylamino)acetyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID	68663093
Molecular Formula	C29H34FN5O8S
Molecular Weight	631.68 g/mol
Exact Mass	631.21
IUPAC Name	1-[(3R,5S)-1-[2-(but-2-enoylamino)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(=O)CNC(=O)C=CC)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C29H34FN5O8S/c1-3-6-23(36)31-13-24(37)34-14-16(25-19-7-5-8-21(30)20(19)15-35(25)28(40)41)11-22(34)26(38)32-29(12-17(29)4-2)27(39)33-44(42,43)18-9-10-18/h3-8,16-18,22,25H,2,9-15H2,1H3,(H,31,36)(H,32,38)(H,33,39)(H,40,41)/t16-,17-,22+,25?,29-/m1/s1
InChIKey	JPJHWICERHXIKC-PSELAZKESA-N
XLogP	0.94
TPSA	182.29 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[2-(but-2-enoylamino)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-[2-(but-2-enoylamino)acetyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 68663093) is 1-[(3R,5S)-1-[2-(but-2-enoylamino)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-[2-(but-2-enoylamino)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-[2-(but-2-enoylamino)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(=O)CNC(=O)C=CC)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is JPJHWICERHXIKC-PSELAZKESA-N. The full InChI is InChI=1S/C29H34FN5O8S/c1-3-6-23(36)31-13-24(37)34-14-16(25-19-7-5-8-21(30)20(19)15-35(25)28(40)41)11-22(34)26(38)32-29(12-17(29)4-2)27(39)33-44(42,43)18-9-10-18/h3-8,16-18,22,25H,2,9-15H2,1H3,(H,31,36)(H,32,38)(H,33,39)(H,40,41)/t16-,17-,22+,25?,29-/m1/s1.

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

1-[(3R,5S)-1-[2-(but-2-enoylamino)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 631.68 g/mol, XLogP of 0.94, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-1-[2-(but-2-enoylamino)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 68663093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).