(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C113H143N13O23S3 — CID 158987764

About (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 158987764) has the molecular formula C113H143N13O23S3 and a molecular weight of 2147.66 g/mol. Its IUPAC name is (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• PubChem CID: 158987764
• Molecular Formula: C113H143N13O23S3
• Molecular Weight: 2147.66 g/mol
• Exact Mass: 2145.96
• IUPAC Name: (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)N(C)CCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OC(C)(C)CC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)C/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/2C38H48N4O8S.C37H47N5O7S/c1-7-25-20-38(25,35(46)41-51(47,48)27-12-13-27)40-32(44)30-18-26-21-42(30)34(45)29(36(2,3)4)19-31(43)49-22-37(5,6)15-8-9-23-10-11-24-14-16-39-33(50-26)28(24)17-23;1-7-25-21-38(25,35(46)41-51(47,48)27-13-14-27)40-32(44)30-19-26-22-42(30)34(45)29(36(2,3)4)20-31(43)50-37(5,6)16-9-8-10-23-11-12-24-15-17-39-33(49-26)28(24)18-23;1-6-25-21-37(25,35(46)40-50(47,48)27-13-14-27)39-32(44)30-19-26-22-42(30)34(45)29(36(2,3)4)20-31(43)41(5)17-9-7-8-10-23-11-12-24-15-16-38-33(49-26)28(24)18-23/h7-11,14,16-17,25-27,29-30H,1,12-13,15,18-22H2,2-6H3,(H,40,44)(H,41,46);7-8,10-12,15,17-18,25-27,29-30H,1,9,13-14,16,19-22H2,2-6H3,(H,40,44)(H,41,46);6,8,10-12,15-16,18,25-27,29-30H,1,7,9,13-14,17,19-22H2,2-5H3,(H,39,44)(H,40,46)/b9-8-;2*10-8-/t2*25-,26-,29-,30+,38-;25-,26-,29-,30+,37-/m111/s1
• InChIKey: JPTYHCDULTVZGB-OYCNOHRBSA-N
• XLogP: 12.29
• TPSA: 477.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2147.66
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (CID 158987764) is (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)N(C)CCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OC(C)(C)CC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)C/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The InChIKey is JPTYHCDULTVZGB-OYCNOHRBSA-N. The full InChI is InChI=1S/2C38H48N4O8S.C37H47N5O7S/c1-7-25-20-38(25,35(46)41-51(47,48)27-12-13-27)40-32(44)30-18-26-21-42(30)34(45)29(36(2,3)4)19-31(43)49-22-37(5,6)15-8-9-23-10-11-24-14-16-39-33(50-26)28(24)17-23;1-7-25-21-38(25,35(46)41-51(47,48)27-13-14-27)40-32(44)30-19-26-22-42(30)34(45)29(36(2,3)4)20-31(43)50-37(5,6)16-9-8-10-23-11-12-24-15-17-39-33(49-26)28(24)18-23;1-6-25-21-37(25,35(46)40-50(47,48)27-13-14-27)39-32(44)30-19-26-22-42(30)34(45)29(36(2,3)4)20-31(43)41(5)17-9-7-8-10-23-11-12-24-15-16-38-33(49-26)28(24)18-23/h7-11,14,16-17,25-27,29-30H,1,12-13,15,18-22H2,2-6H3,(H,40,44)(H,41,46);7-8,10-12,15,17-18,25-27,29-30H,1,9,13-14,16,19-22H2,2-6H3,(H,40,44)(H,41,46);6,8,10-12,15-16,18,25-27,29-30H,1,7,9,13-14,17,19-22H2,2-5H3,(H,39,44)(H,40,46)/b9-8-;2*10-8-/t2*25-,26-,29-,30+,38-;25-,26-,29-,30+,37-/m111/s1.

What are the key properties of (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 2147.66 g/mol, XLogP of 12.29, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-12,12-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide;(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-methyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 158987764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).