bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate

C125H157N9O21 — CID 160674529

About bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate

bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate (PubChem CID 160674529) has the molecular formula C125H157N9O21 and a molecular weight of 2121.67 g/mol. Its IUPAC name is bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
• PubChem CID: 160674529
• Molecular Formula: C125H157N9O21
• Molecular Weight: 2121.67 g/mol
• Exact Mass: 2120.15
• IUPAC Name: bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
• SMILES: C=CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)[C@@H](Cc2ccccc2)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCC/C=C/3)[C@H](C(=O)OC(C)(C)C)[C@@H]1Cc1ccccc1.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCC/C=C/3)[C@H](C(=O)OC(C)(C)C)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C43H55N3O7.2C41H51N3O7/c1-10-12-14-19-28-23-35(28)51-37(47)25-31(42(3,4)5)40(48)46-26-36(52-39-32(11-2)44-33-21-20-29(50-9)24-34(33)45-39)30(22-27-17-15-13-16-18-27)38(46)41(49)53-43(6,7)8;2*1-40(2,3)29-23-35(45)49-33-21-26(33)16-12-9-13-17-31-37(43-32-22-27(48-7)18-19-30(32)42-31)50-34-24-44(38(29)46)36(39(47)51-41(4,5)6)28(34)20-25-14-10-8-11-15-25/h10-11,13,15-18,20-21,24,28,30-31,35-36,38H,1-2,12,14,19,22-23,25-26H2,3-9H3;2*8,10-11,13-15,17-19,22,26,28-29,33-34,36H,9,12,16,20-21,23-24H2,1-7H3/b;2*17-13+/t28-,30-,31-,35-,36+,38+;2*26-,28-,29-,33-,34+,36+/m111/s1
• InChIKey: RNJCWSSHYFZPGC-IPOAHJDASA-N
• XLogP: 21.74
• TPSA: 351.45 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.67
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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 bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?

The IUPAC name of bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate (CID 160674529) is bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate.

What is the SMILES notation for bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?

The canonical SMILES for bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate is C=CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)[C@@H](Cc2ccccc2)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCC/C=C/3)[C@H](C(=O)OC(C)(C)C)[C@@H]1Cc1ccccc1.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCC/C=C/3)[C@H](C(=O)OC(C)(C)C)[C@@H]1Cc1ccccc1.

What is the InChIKey of bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?

The InChIKey is RNJCWSSHYFZPGC-IPOAHJDASA-N. The full InChI is InChI=1S/C43H55N3O7.2C41H51N3O7/c1-10-12-14-19-28-23-35(28)51-37(47)25-31(42(3,4)5)40(48)46-26-36(52-39-32(11-2)44-33-21-20-29(50-9)24-34(33)45-39)30(22-27-17-15-13-16-18-27)38(46)41(49)53-43(6,7)8;2*1-40(2,3)29-23-35(45)49-33-21-26(33)16-12-9-13-17-31-37(43-32-22-27(48-7)18-19-30(32)42-31)50-34-24-44(38(29)46)36(39(47)51-41(4,5)6)28(34)20-25-14-10-8-11-15-25/h10-11,13,15-18,20-21,24,28,30-31,35-36,38H,1-2,12,14,19,22-23,25-26H2,3-9H3;2*8,10-11,13-15,17-19,22,26,28-29,33-34,36H,9,12,16,20-21,23-24H2,1-7H3/b;2*17-13+/t28-,30-,31-,35-,36+,38+;2*26-,28-,29-,33-,34+,36+/m111/s1.

What are the key properties of bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?

bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 2121.67 g/mol, XLogP of 21.74, 23 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate);tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 160674529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).