[(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride

C84H108ClF2N9O23S2 — CID 160901613

About [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride

[(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride (PubChem CID 160901613) has the molecular formula C84H108ClF2N9O23S2 and a molecular weight of 1749.41 g/mol. Its IUPAC name is [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
• PubChem CID: 160901613
• Molecular Formula: C84H108ClF2N9O23S2
• Molecular Weight: 1749.41 g/mol
• Exact Mass: 1747.67
• IUPAC Name: [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
• SMILES: C=CCCN(CCC(CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C)S(=O)(=O)c1ccccc1[N+](=O)[O-].C=CCCN(CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C)S(=O)(=O)c1ccccc1[N+](=O)[O-].Cl.Fc1cccc2c1CCC2
• InChI: InChI=1S/C42H52FN5O12S.C33H46N4O11S.C9H9F.ClH/c1-7-10-19-46(61(56,57)35-17-12-11-16-33(35)48(54)55)20-18-27(21-36(49)60-41(4,5)6)38(51)47-25-30(59-40(53)45-24-28-14-13-15-32(43)31(28)26-45)22-34(47)37(50)44-42(23-29(42)8-2)39(52)58-9-3;1-7-10-16-35(49(45,46)27-14-12-11-13-25(27)37(43)44)17-15-22(18-28(39)48-32(4,5)6)30(41)36-21-24(38)19-26(36)29(40)34-33(20-23(33)8-2)31(42)47-9-3;10-9-6-2-4-7-3-1-5-8(7)9;/h7-8,11-17,27,29-30,34H,1-2,9-10,18-26H2,3-6H3,(H,44,50);7-8,11-14,22-24,26,38H,1-2,9-10,15-21H2,3-6H3,(H,34,40);2,4,6H,1,3,5H2;1H/t27-,29-,30-,34+,42-;22?,23-,24-,26+,33-;;/m11../s1
• InChIKey: CDMCQNKSUHNZTP-SFTCYVLNSA-N
• XLogP: 10.01
• TPSA: 414.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.41
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The IUPAC name of [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride (CID 160901613) is [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride.

What is the SMILES notation for [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The canonical SMILES for [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride is C=CCCN(CCC(CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C)S(=O)(=O)c1ccccc1[N+](=O)[O-].C=CCCN(CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C)S(=O)(=O)c1ccccc1[N+](=O)[O-].Cl.Fc1cccc2c1CCC2.

What is the InChIKey of [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The InChIKey is CDMCQNKSUHNZTP-SFTCYVLNSA-N. The full InChI is InChI=1S/C42H52FN5O12S.C33H46N4O11S.C9H9F.ClH/c1-7-10-19-46(61(56,57)35-17-12-11-16-33(35)48(54)55)20-18-27(21-36(49)60-41(4,5)6)38(51)47-25-30(59-40(53)45-24-28-14-13-15-32(43)31(28)26-45)22-34(47)37(50)44-42(23-29(42)8-2)39(52)58-9-3;1-7-10-16-35(49(45,46)27-14-12-11-13-25(27)37(43)44)17-15-22(18-28(39)48-32(4,5)6)30(41)36-21-24(38)19-26(36)29(40)34-33(20-23(33)8-2)31(42)47-9-3;10-9-6-2-4-7-3-1-5-8(7)9;/h7-8,11-17,27,29-30,34H,1-2,9-10,18-26H2,3-6H3,(H,44,50);7-8,11-14,22-24,26,38H,1-2,9-10,15-21H2,3-6H3,(H,34,40);2,4,6H,1,3,5H2;1H/t27-,29-,30-,34+,42-;22?,23-,24-,26+,33-;;/m11../s1.

What are the key properties of [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

[(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride has a molecular weight of 1749.41 g/mol, XLogP of 10.01, 35 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-indene;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2R)-2-[2-[but-3-enyl-(2-nitrophenyl)sulfonylamino]ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 160901613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).