cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C77H103BrN10O24S5 — CID 157254375

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 157254375) has the molecular formula C77H103BrN10O24S5 and a molecular weight of 1792.96 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 157254375
• Molecular Formula: C77H103BrN10O24S5
• Molecular Weight: 1792.96 g/mol
• Exact Mass: 1790.49
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3ccsc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.CCOc1cc(=O)c2sccc2[nH]1.NS(=O)(=O)OC1CC1
• InChI: InChI=1S/C35H47N5O10S2.C30H40BrN3O9S.C9H9NO2S.C3H7NO3S/c1-6-20-18-35(20,32(43)39-52(45,46)50-22-12-13-22)38-30(41)25-16-23(48-26-17-27(47-7-2)36-24-14-15-51-28(24)26)19-40(25)31(42)29(34(3,4)5)37-33(44)49-21-10-8-9-11-21;1-6-18-16-30(18,27(37)41-5)33-25(35)23-15-21(43-44(39,40)22-13-11-19(31)12-14-22)17-34(23)26(36)24(29(2,3)4)32-28(38)42-20-9-7-8-10-20;1-2-12-8-5-7(11)9-6(10-8)3-4-13-9;4-8(5,6)7-3-1-2-3/h6,14-15,17,20-23,25,29H,1,7-13,16,18-19H2,2-5H3,(H,37,44)(H,38,41)(H,39,43);6,11-14,18,20-21,23-24H,1,7-10,15-17H2,2-5H3,(H,32,38)(H,33,35);3-5H,2H2,1H3,(H,10,11);3H,1-2H2,(H2,4,5,6)/t20-,23-,25+,29-,35-;18-,21+,23+,24-,30-;;/m11../s1
• InChIKey: AWSHBSOLCIOTED-QAGUUNEMSA-N
• XLogP: 8.53
• TPSA: 460.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1792.96
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

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 cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 157254375) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3ccsc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.CCOc1cc(=O)c2sccc2[nH]1.NS(=O)(=O)OC1CC1.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is AWSHBSOLCIOTED-QAGUUNEMSA-N. The full InChI is InChI=1S/C35H47N5O10S2.C30H40BrN3O9S.C9H9NO2S.C3H7NO3S/c1-6-20-18-35(20,32(43)39-52(45,46)50-22-12-13-22)38-30(41)25-16-23(48-26-17-27(47-7-2)36-24-14-15-51-28(24)26)19-40(25)31(42)29(34(3,4)5)37-33(44)49-21-10-8-9-11-21;1-6-18-16-30(18,27(37)41-5)33-25(35)23-15-21(43-44(39,40)22-13-11-19(31)12-14-22)17-34(23)26(36)24(29(2,3)4)32-28(38)42-20-9-7-8-10-20;1-2-12-8-5-7(11)9-6(10-8)3-4-13-9;4-8(5,6)7-3-1-2-3/h6,14-15,17,20-23,25,29H,1,7-13,16,18-19H2,2-5H3,(H,37,44)(H,38,41)(H,39,43);6,11-14,18,20-21,23-24H,1,7-10,15-17H2,2-5H3,(H,32,38)(H,33,35);3-5H,2H2,1H3,(H,10,11);3H,1-2H2,(H2,4,5,6)/t20-,23-,25+,29-,35-;18-,21+,23+,24-,30-;;/m11../s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 1792.96 g/mol, XLogP of 8.53, 28 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-ethoxythieno[3,2-b]pyridin-7-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;5-ethoxy-4H-thieno[3,2-b]pyridin-7-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 157254375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).