1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

C37H49FN6O10S — CID 89373690

About 1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 89373690) has the molecular formula C37H49FN6O10S and a molecular weight of 788.90 g/mol. Its IUPAC name is 1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 89373690
• Molecular Formula: C37H49FN6O10S
• Molecular Weight: 788.90 g/mol
• Exact Mass: 788.32
• IUPAC Name: 1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: C=CCN(C[C@H](NC(=O)OC(C)(C)C)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]1CC)C(=O)C=C
• InChI: InChI=1S/C37H49FN6O10S/c1-7-15-42(29(45)9-3)20-27(39-34(49)54-36(4,5)6)32(47)43-18-21(30-24-11-10-12-26(38)25(24)19-44(30)35(50)51)16-28(43)31(46)40-37(17-22(37)8-2)33(48)41-55(52,53)23-13-14-23/h7,9-12,21-23,27-28,30H,1,3,8,13-20H2,2,4-6H3,(H,39,49)(H,40,46)(H,41,48)(H,50,51)/t21-,22-,27+,28+,30?,37-/m1/s1
• InChIKey: OMJAWVSQSCEOTC-ZLQHIQLASA-N
• XLogP: 2.56
• TPSA: 211.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.90
LogP ≤ 5	2.56
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)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 89373690) is 1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is C=CCN(C[C@H](NC(=O)OC(C)(C)C)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]1CC)C(=O)C=C.

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

The InChIKey is OMJAWVSQSCEOTC-ZLQHIQLASA-N. The full InChI is InChI=1S/C37H49FN6O10S/c1-7-15-42(29(45)9-3)20-27(39-34(49)54-36(4,5)6)32(47)43-18-21(30-24-11-10-12-26(38)25(24)19-44(30)35(50)51)16-28(43)31(46)40-37(17-22(37)8-2)33(48)41-55(52,53)23-13-14-23/h7,9-12,21-23,27-28,30H,1,3,8,13-20H2,2,4-6H3,(H,39,49)(H,40,46)(H,41,48)(H,50,51)/t21-,22-,27+,28+,30?,37-/m1/s1.

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

1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 788.90 g/mol, XLogP of 2.56, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 89373690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).