cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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

C81H107BrN10O24S3 — CID 159020021

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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 159020021) has the molecular formula C81H107BrN10O24S3 and a molecular weight of 1780.90 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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: 159020021
• Molecular Formula: C81H107BrN10O24S3
• Molecular Weight: 1780.90 g/mol
• Exact Mass: 1778.58
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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](Oc2ccnc3c(C)c(OC)ccc23)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.COc1ccc2c(=O)cc[nH]c2c1C.NS(=O)(=O)OC1CC1
• InChI: InChI=1S/C37H49N5O10S.C30H40BrN3O9S.C11H11NO2.C3H7NO3S/c1-7-22-19-37(22,34(45)41-53(47,48)52-24-12-13-24)40-32(43)27-18-25(50-29-16-17-38-30-21(2)28(49-6)15-14-26(29)30)20-42(27)33(44)31(36(3,4)5)39-35(46)51-23-10-8-9-11-23;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;1-7-10(14-2)4-3-8-9(13)5-6-12-11(7)8;4-8(5,6)7-3-1-2-3/h7,14-17,22-25,27,31H,1,8-13,18-20H2,2-6H3,(H,39,46)(H,40,43)(H,41,45);6,11-14,18,20-21,23-24H,1,7-10,15-17H2,2-5H3,(H,32,38)(H,33,35);3-6H,1-2H3,(H,12,13);3H,1-2H2,(H2,4,5,6)/t22-,25-,27+,31-,37-;18-,21+,23+,24-,30-;;/m11../s1
• InChIKey: JTOMIRSZBOMUHY-HLTCPVSSSA-N
• XLogP: 8.24
• TPSA: 460.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.90
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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 159020021) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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](Oc2ccnc3c(C)c(OC)ccc23)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.COc1ccc2c(=O)cc[nH]c2c1C.NS(=O)(=O)OC1CC1.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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 JTOMIRSZBOMUHY-HLTCPVSSSA-N. The full InChI is InChI=1S/C37H49N5O10S.C30H40BrN3O9S.C11H11NO2.C3H7NO3S/c1-7-22-19-37(22,34(45)41-53(47,48)52-24-12-13-24)40-32(43)27-18-25(50-29-16-17-38-30-21(2)28(49-6)15-14-26(29)30)20-42(27)33(44)31(36(3,4)5)39-35(46)51-23-10-8-9-11-23;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;1-7-10(14-2)4-3-8-9(13)5-6-12-11(7)8;4-8(5,6)7-3-1-2-3/h7,14-17,22-25,27,31H,1,8-13,18-20H2,2-6H3,(H,39,46)(H,40,43)(H,41,45);6,11-14,18,20-21,23-24H,1,7-10,15-17H2,2-5H3,(H,32,38)(H,33,35);3-6H,1-2H3,(H,12,13);3H,1-2H2,(H2,4,5,6)/t22-,25-,27+,31-,37-;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-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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 1780.90 g/mol, XLogP of 8.24, 26 rotatable bonds, 7 hydrogen bond donors, and 25 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-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-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 159020021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).