[(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C79H97F2N11O21S2 — CID 158542606

About [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 158542606) has the molecular formula C79H97F2N11O21S2 and a molecular weight of 1638.83 g/mol. Its IUPAC name is [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 158542606
• Molecular Formula: C79H97F2N11O21S2
• Molecular Weight: 1638.83 g/mol
• Exact Mass: 1637.63
• IUPAC Name: [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC(=O)N(C)CC(NC(=O)C12CCC(C(=O)OC)(CC1)CC2)C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)N1CC(C(NC(=O)OC2CCCC2)C(=O)N2CC(OC(=O)N3Cc4cccc(F)c4C3)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=C)C1
• InChI: InChI=1S/C41H51FN6O11S.C38H46FN5O10S/c1-5-25-19-41(25,36(53)45-60(56,57)27-10-11-27)44-33(50)31-18-26(59-38(55)47-20-24-8-7-9-29(42)28(24)22-47)21-48(31)34(51)30(23-46(3)32(49)6-2)43-35(52)39-12-15-40(16-13-39,17-14-39)37(54)58-4;1-3-24-15-38(24,35(48)41-55(51,52)27-12-13-27)16-31(45)30-14-26(54-37(50)43-17-22-8-7-11-29(39)28(22)21-43)20-44(30)34(47)33(23-18-42(19-23)32(46)4-2)40-36(49)53-25-9-5-6-10-25/h5-9,25-27,30-31H,1-2,10-23H2,3-4H3,(H,43,52)(H,44,50)(H,45,53);3-4,7-8,11,23-27,30,33H,1-2,5-6,9-10,12-21H2,(H,40,49)(H,41,48)/t25-,26?,30?,31+,39?,40?,41-;24-,26?,30+,33?,38-/m11/s1
• InChIKey: HOSCOHBUWRGFHH-AMPXCENOSA-N
• XLogP: 4.25
• TPSA: 406.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1638.83
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 158542606) is [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC(=O)N(C)CC(NC(=O)C12CCC(C(=O)OC)(CC1)CC2)C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)N1CC(C(NC(=O)OC2CCCC2)C(=O)N2CC(OC(=O)N3Cc4cccc(F)c4C3)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=C)C1.

What is the InChIKey of [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is HOSCOHBUWRGFHH-AMPXCENOSA-N. The full InChI is InChI=1S/C41H51FN6O11S.C38H46FN5O10S/c1-5-25-19-41(25,36(53)45-60(56,57)27-10-11-27)44-33(50)31-18-26(59-38(55)47-20-24-8-7-9-29(42)28(24)22-47)21-48(31)34(51)30(23-46(3)32(49)6-2)43-35(52)39-12-15-40(16-13-39,17-14-39)37(54)58-4;1-3-24-15-38(24,35(48)41-55(51,52)27-12-13-27)16-31(45)30-14-26(54-37(50)43-17-22-8-7-11-29(39)28(22)21-43)20-44(30)34(47)33(23-18-42(19-23)32(46)4-2)40-36(49)53-25-9-5-6-10-25/h5-9,25-27,30-31H,1-2,10-23H2,3-4H3,(H,43,52)(H,44,50)(H,45,53);3-4,7-8,11,23-27,30,33H,1-2,5-6,9-10,12-21H2,(H,40,49)(H,41,48)/t25-,26?,30?,31+,39?,40?,41-;24-,26?,30+,33?,38-/m11/s1.

What are the key properties of [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 1638.83 g/mol, XLogP of 4.25, 27 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-1-[2-(cyclopentyloxycarbonylamino)-2-(1-prop-2-enoylazetidin-3-yl)acetyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(4-methoxycarbonylbicyclo[2.2.2]octane-1-carbonyl)amino]-3-[methyl(prop-2-enoyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 158542606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).