(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane

C158H228N18O36S4 — CID 162032314

About (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane

(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane (PubChem CID 162032314) has the molecular formula C158H228N18O36S4 and a molecular weight of 3083.92 g/mol. Its IUPAC name is (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane.

Molecular Properties

• Compound Name: (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane
• PubChem CID: 162032314
• Molecular Formula: C158H228N18O36S4
• Molecular Weight: 3083.92 g/mol
• Exact Mass: 3081.54
• IUPAC Name: (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane
• SMILES: C.C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CC(C3)C(=O)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)NC(=O)OCC(C)(C)CC/C=C\c1cccn3cc(nc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CC(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CC(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/2C39H56N4O9S.C39H52N4O9S.C37H48N6O9S.4CH4/c3*1-7-26-20-39(26,35(47)42-53(49,50)28-14-15-28)41-32(44)30-19-27-21-43(30)33(45)31(37(2,3)4)40-36(48)51-22-38(5,6)16-9-8-11-23-12-10-13-24-17-25(18-29(23)24)34(46)52-27;1-7-23-18-37(23,33(47)41-53(49,50)25-13-14-25)40-30(44)27-17-24-19-43(27)31(45)28(35(2,3)4)39-34(48)51-21-36(5,6)15-9-8-11-22-12-10-16-42-20-26(32(46)52-24)38-29(22)42;;;;/h2*10,12-13,25-28,30-31H,7-9,11,14-22H2,1-6H3,(H,40,48)(H,41,44)(H,42,47);7-8,10-13,25-28,30-31H,1,9,14-22H2,2-6H3,(H,40,48)(H,41,44)(H,42,47);7-8,10-12,16,20,23-25,27-28H,1,9,13-15,17-19,21H2,2-6H3,(H,39,48)(H,40,44)(H,41,47);4*1H4/b;;2*11-8-;;;;/t3*25?,26-,27-,30+,31-,39-;23-,24-,27+,28-,37-;;;;/m1111..../s1
• InChIKey: YWEOKADMADEYQN-JVHZQFHVSA-N
• XLogP: 16.61
• TPSA: 726.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3083.92
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane?

The IUPAC name of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane (CID 162032314) is (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane.

What is the SMILES notation for (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane?

The canonical SMILES for (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane is C.C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CC(C3)C(=O)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)NC(=O)OCC(C)(C)CC/C=C\c1cccn3cc(nc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CC(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CC(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane?

The InChIKey is YWEOKADMADEYQN-JVHZQFHVSA-N. The full InChI is InChI=1S/2C39H56N4O9S.C39H52N4O9S.C37H48N6O9S.4CH4/c3*1-7-26-20-39(26,35(47)42-53(49,50)28-14-15-28)41-32(44)30-19-27-21-43(30)33(45)31(37(2,3)4)40-36(48)51-22-38(5,6)16-9-8-11-23-12-10-13-24-17-25(18-29(23)24)34(46)52-27;1-7-23-18-37(23,33(47)41-53(49,50)25-13-14-25)40-30(44)27-17-24-19-43(27)31(45)28(35(2,3)4)39-34(48)51-21-36(5,6)15-9-8-11-22-12-10-16-42-20-26(32(46)52-24)38-29(22)42;;;;/h2*10,12-13,25-28,30-31H,7-9,11,14-22H2,1-6H3,(H,40,48)(H,41,44)(H,42,47);7-8,10-13,25-28,30-31H,1,9,14-22H2,2-6H3,(H,40,48)(H,41,44)(H,42,47);7-8,10-12,16,20,23-25,27-28H,1,9,13-15,17-19,21H2,2-6H3,(H,39,48)(H,40,44)(H,41,47);4*1H4/b;;2*11-8-;;;;/t3*25?,26-,27-,30+,31-,39-;23-,24-,27+,28-,37-;;;;/m1111..../s1.

What are the key properties of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane?

(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane has a molecular weight of 3083.92 g/mol, XLogP of 16.61, 24 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane is sourced from PubChem (CID 162032314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).