(1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

C112H146F2N18O24S3 — CID 161033106

About (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

(1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (PubChem CID 161033106) has the molecular formula C112H146F2N18O24S3 and a molecular weight of 2262.70 g/mol. Its IUPAC name is (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
• PubChem CID: 161033106
• Molecular Formula: C112H146F2N18O24S3
• Molecular Weight: 2262.70 g/mol
• Exact Mass: 2260.99
• IUPAC Name: (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)NC(C)(C)CC/C=C/c1cccc3c1CN(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](C1CCCCC1)NC(=O)NC(C)(C)CC/C=C/c1cccc3c1CN(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](CC(F)F)NC(=O)NC(C)(C)CC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H52N6O8S.C38H50N6O8S.C35H44F2N6O8S/c1-4-27-20-39(27,35(48)43-54(51,52)29-16-17-29)41-33(46)31-19-28-22-45(31)34(47)32(25-12-6-5-7-13-25)40-36(49)42-38(2,3)18-9-8-11-24-14-10-15-26-21-44(23-30(24)26)37(50)53-28;1-4-26-19-38(26,34(47)42-53(50,51)28-15-16-28)40-32(45)30-18-27-21-44(30)33(46)31(24-11-5-6-12-24)39-35(48)41-37(2,3)17-8-7-10-23-13-9-14-25-20-43(22-29(23)25)36(49)52-27;1-4-22-16-35(22,31(46)41-52(49,50)24-11-12-24)39-29(44)27-14-23-18-43(27)30(45)26(15-28(36)37)38-32(47)40-34(2,3)13-6-5-8-20-9-7-10-21-17-42(19-25(20)21)33(48)51-23/h4,8,10-11,14-15,25,27-29,31-32H,1,5-7,9,12-13,16-23H2,2-3H3,(H,41,46)(H,43,48)(H2,40,42,49);4,7,9-10,13-14,24,26-28,30-31H,1,5-6,8,11-12,15-22H2,2-3H3,(H,40,45)(H,42,47)(H2,39,41,48);4-5,7-10,22-24,26-28H,1,6,11-19H2,2-3H3,(H,39,44)(H,41,46)(H2,38,40,47)/b11-8+;10-7+;8-5+/t27-,28-,31+,32+,39-;26-,27-,30+,31+,38-;22-,23-,26+,27+,35-/m111/s1
• InChIKey: TZWRTSQGUSKMMD-BYOWUEIXSA-N
• XLogP: 9.52
• TPSA: 549.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2262.70
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The IUPAC name of (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (CID 161033106) is (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.

What is the SMILES notation for (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The canonical SMILES for (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)NC(C)(C)CC/C=C/c1cccc3c1CN(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](C1CCCCC1)NC(=O)NC(C)(C)CC/C=C/c1cccc3c1CN(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](CC(F)F)NC(=O)NC(C)(C)CC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The InChIKey is TZWRTSQGUSKMMD-BYOWUEIXSA-N. The full InChI is InChI=1S/C39H52N6O8S.C38H50N6O8S.C35H44F2N6O8S/c1-4-27-20-39(27,35(48)43-54(51,52)29-16-17-29)41-33(46)31-19-28-22-45(31)34(47)32(25-12-6-5-7-13-25)40-36(49)42-38(2,3)18-9-8-11-24-14-10-15-26-21-44(23-30(24)26)37(50)53-28;1-4-26-19-38(26,34(47)42-53(50,51)28-15-16-28)40-32(45)30-18-27-21-44(30)33(46)31(24-11-5-6-12-24)39-35(48)41-37(2,3)17-8-7-10-23-13-9-14-25-20-43(22-29(23)25)36(49)52-27;1-4-22-16-35(22,31(46)41-52(49,50)24-11-12-24)39-29(44)27-14-23-18-43(27)30(45)26(15-28(36)37)38-32(47)40-34(2,3)13-6-5-8-20-9-7-10-21-17-42(19-25(20)21)33(48)51-23/h4,8,10-11,14-15,25,27-29,31-32H,1,5-7,9,12-13,16-23H2,2-3H3,(H,41,46)(H,43,48)(H2,40,42,49);4,7,9-10,13-14,24,26-28,30-31H,1,5-6,8,11-12,15-22H2,2-3H3,(H,40,45)(H,42,47)(H2,39,41,48);4-5,7-10,22-24,26-28H,1,6,11-19H2,2-3H3,(H,39,44)(H,41,46)(H2,38,40,47)/b11-8+;10-7+;8-5+/t27-,28-,31+,32+,39-;26-,27-,30+,31+,38-;22-,23-,26+,27+,35-/m111/s1.

What are the key properties of (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

(1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide has a molecular weight of 2262.70 g/mol, XLogP of 9.52, 22 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-16,16-dimethyl-3,18,21-trioxo-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide is sourced from PubChem (CID 161033106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).