tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C119H158BrN7O32S3 — CID 158457246

About tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 158457246) has the molecular formula C119H158BrN7O32S3 and a molecular weight of 2374.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 158457246
• Molecular Formula: C119H158BrN7O32S3
• Molecular Weight: 2374.69 g/mol
• Exact Mass: 2371.93
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.CC1(OS(N)(=O)=O)CC1.COc1ccc2c(O)cccc2c1
• InChI: InChI=1S/C39H52N2O10S.C35H46N2O8.C30H41BrN2O9S.C11H10O2.C4H9NO3S/c1-10-25-21-39(25,35(45)40-52(46,47)51-38(8)16-17-38)22-31(42)30-19-27(49-32-13-11-12-24-18-26(48-9)14-15-28(24)32)23-41(30)34(44)29(36(2,3)4)20-33(43)50-37(5,6)7;1-10-22-18-35(22,31(40)43-9)19-27(38)26-17-24(44-28-13-11-12-21-16-23(42-8)14-15-25(21)28)20-37(26)30(39)29(33(2,3)4)36-32(41)45-34(5,6)7;1-9-18-15-30(18,26(36)40-8)16-23(34)22-14-20(42-43(38,39)21-12-10-19(31)11-13-21)17-33(22)25(35)24(28(2,3)4)32-27(37)41-29(5,6)7;1-13-9-5-6-10-8(7-9)3-2-4-11(10)12;1-4(2-3-4)8-9(5,6)7/h10-15,18,25,27,29-30H,1,16-17,19-23H2,2-9H3,(H,40,45);10-16,22,24,26,29H,1,17-20H2,2-9H3,(H,36,41);9-13,18,20,22,24H,1,14-17H2,2-8H3,(H,32,37);2-7,12H,1H3;2-3H2,1H3,(H2,5,6,7)/t25-,27-,29-,30+,39-;22-,24-,26+,29-,35-;18-,20+,22+,24-,30-;;/m111../s1
• InChIKey: HESLCAZULJHZBF-RXXIIPGSSA-N
• XLogP: 17.83
• TPSA: 519.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2374.69
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 158457246) is tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.CC1(OS(N)(=O)=O)CC1.COc1ccc2c(O)cccc2c1.

What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is HESLCAZULJHZBF-RXXIIPGSSA-N. The full InChI is InChI=1S/C39H52N2O10S.C35H46N2O8.C30H41BrN2O9S.C11H10O2.C4H9NO3S/c1-10-25-21-39(25,35(45)40-52(46,47)51-38(8)16-17-38)22-31(42)30-19-27(49-32-13-11-12-24-18-26(48-9)14-15-28(24)32)23-41(30)34(44)29(36(2,3)4)20-33(43)50-37(5,6)7;1-10-22-18-35(22,31(40)43-9)19-27(38)26-17-24(44-28-13-11-12-21-16-23(42-8)14-15-25(21)28)20-37(26)30(39)29(33(2,3)4)36-32(41)45-34(5,6)7;1-9-18-15-30(18,26(36)40-8)16-23(34)22-14-20(42-43(38,39)21-12-10-19(31)11-13-21)17-33(22)25(35)24(28(2,3)4)32-27(37)41-29(5,6)7;1-13-9-5-6-10-8(7-9)3-2-4-11(10)12;1-4(2-3-4)8-9(5,6)7/h10-15,18,25,27,29-30H,1,16-17,19-23H2,2-9H3,(H,40,45);10-16,22,24,26,29H,1,17-20H2,2-9H3,(H,36,41);9-13,18,20,22,24H,1,14-17H2,2-8H3,(H,32,37);2-7,12H,1H3;2-3H2,1H3,(H2,5,6,7)/t25-,27-,29-,30+,39-;22-,24-,26+,29-,35-;18-,20+,22+,24-,30-;;/m111../s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 2374.69 g/mol, XLogP of 17.83, 37 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;6-methoxynaphthalen-1-ol;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 158457246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).