1-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

C36H45FN6O10S — CID 89373040

About 1-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

1-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 89373040) has the molecular formula C36H45FN6O10S and a molecular weight of 772.85 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-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-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 89373040
• Molecular Formula: C36H45FN6O10S
• Molecular Weight: 772.85 g/mol
• Exact Mass: 772.29
• IUPAC Name: 1-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: C=CC(=O)N(C)C[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](C2c3cccc(F)c3CN2C(=O)O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
• InChI: InChI=1S/C36H45FN6O10S/c1-4-21-16-36(21,33(47)40-54(51,52)23-13-14-23)39-31(45)28-15-20(30-24-11-8-12-26(37)25(24)18-43(30)35(49)50)17-42(28)32(46)27(19-41(3)29(44)5-2)38-34(48)53-22-9-6-7-10-22/h4-5,8,11-12,20-23,27-28,30H,1-2,6-7,9-10,13-19H2,3H3,(H,38,48)(H,39,45)(H,40,47)(H,49,50)/t20-,21-,27+,28+,30?,36-/m1/s1
• InChIKey: IPRRIKYWCUIIJQ-FBDOJBOVSA-N
• XLogP: 1.93
• TPSA: 211.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.85
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-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-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 89373040) is 1-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-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-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-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-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is C=CC(=O)N(C)C[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](C2c3cccc(F)c3CN2C(=O)O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.

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

The InChIKey is IPRRIKYWCUIIJQ-FBDOJBOVSA-N. The full InChI is InChI=1S/C36H45FN6O10S/c1-4-21-16-36(21,33(47)40-54(51,52)23-13-14-23)39-31(45)28-15-20(30-24-11-8-12-26(37)25(24)18-43(30)35(49)50)17-42(28)32(46)27(19-41(3)29(44)5-2)38-34(48)53-22-9-6-7-10-22/h4-5,8,11-12,20-23,27-28,30H,1-2,6-7,9-10,13-19H2,3H3,(H,38,48)(H,39,45)(H,40,47)(H,49,50)/t20-,21-,27+,28+,30?,36-/m1/s1.

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

1-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 772.85 g/mol, XLogP of 1.93, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-[methyl(prop-2-enoyl)amino]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 89373040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).