tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane

C116H163ClF3N9O18 — CID 159077595

About tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane

tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane (PubChem CID 159077595) has the molecular formula C116H163ClF3N9O18 and a molecular weight of 2064.07 g/mol. Its IUPAC name is tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane
• PubChem CID: 159077595
• Molecular Formula: C116H163ClF3N9O18
• Molecular Weight: 2064.07 g/mol
• Exact Mass: 2062.18
• IUPAC Name: tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane
• SMILES: C.C.C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(F)ccc3nc2C=C)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(F)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(F)cc4nc3O2)[C@@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H52FN3O6.C37H49ClFN3O6.C37H50FN3O6.3CH4/c1-10-12-13-14-25-26-17-23(26)18-31(25)47-33(44)20-27(38(4,5)6)36(45)43-21-32(22(3)34(43)37(46)49-39(7,8)9)48-35-28(11-2)41-29-16-15-24(40)19-30(29)42-35;1-9-10-11-12-23-24-15-21(24)16-28(23)46-30(43)18-25(36(3,4)5)34(44)42-19-29(20(2)31(42)35(45)48-37(6,7)8)47-33-32(38)40-26-14-13-22(39)17-27(26)41-33;1-20-30-19-41(32(20)35(44)47-37(5,6)7)34(43)25(36(2,3)4)18-31(42)45-29-16-21-15-24(21)23(29)11-9-8-10-12-27-33(46-30)40-28-17-22(38)13-14-26(28)39-27;;;/h10-11,15-16,19,22-23,25-27,31-32,34H,1-2,12-14,17-18,20-21H2,3-9H3;9,13-14,17,20-21,23-25,28-29,31H,1,10-12,15-16,18-19H2,2-8H3;13-14,17,20-21,23-25,29-30,32H,8-12,15-16,18-19H2,1-7H3;3*1H4/t22-,23+,25-,26+,27-,31-,32+,34+;20-,21+,23-,24+,25-,28-,29+,31+;20-,21+,23-,24+,25-,29-,30+,32+;;;/m111.../s1
• InChIKey: KALGKFFAMUYKCX-PPKACFKCSA-N
• XLogP: 23.01
• TPSA: 323.76 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.07
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane?

The IUPAC name of tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane (CID 159077595) is tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane.

What is the SMILES notation for tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane?

The canonical SMILES for tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane is C.C.C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(F)ccc3nc2C=C)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(F)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(F)cc4nc3O2)[C@@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane?

The InChIKey is KALGKFFAMUYKCX-PPKACFKCSA-N. The full InChI is InChI=1S/C39H52FN3O6.C37H49ClFN3O6.C37H50FN3O6.3CH4/c1-10-12-13-14-25-26-17-23(26)18-31(25)47-33(44)20-27(38(4,5)6)36(45)43-21-32(22(3)34(43)37(46)49-39(7,8)9)48-35-28(11-2)41-29-16-15-24(40)19-30(29)42-35;1-9-10-11-12-23-24-15-21(24)16-28(23)46-30(43)18-25(36(3,4)5)34(44)42-19-29(20(2)31(42)35(45)48-37(6,7)8)47-33-32(38)40-26-14-13-22(39)17-27(26)41-33;1-20-30-19-41(32(20)35(44)47-37(5,6)7)34(43)25(36(2,3)4)18-31(42)45-29-16-21-15-24(21)23(29)11-9-8-10-12-27-33(46-30)40-28-17-22(38)13-14-26(28)39-27;;;/h10-11,15-16,19,22-23,25-27,31-32,34H,1-2,12-14,17-18,20-21H2,3-9H3;9,13-14,17,20-21,23-25,28-29,31H,1,10-12,15-16,18-19H2,2-8H3;13-14,17,20-21,23-25,29-30,32H,8-12,15-16,18-19H2,1-7H3;3*1H4/t22-,23+,25-,26+,27-,31-,32+,34+;20-,21+,23-,24+,25-,28-,29+,31+;20-,21+,23-,24+,25-,29-,30+,32+;;;/m111.../s1.

What are the key properties of tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane?

tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane has a molecular weight of 2064.07 g/mol, XLogP of 23.01, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane is sourced from PubChem (CID 159077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).