(1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C123H164N10O26S3 — CID 160978619

About (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 160978619) has the molecular formula C123H164N10O26S3 and a molecular weight of 2294.91 g/mol. Its IUPAC name is (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 160978619
• Molecular Formula: C123H164N10O26S3
• Molecular Weight: 2294.91 g/mol
• Exact Mass: 2293.10
• IUPAC Name: (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)OC1CCC[C@H]1CCCCCc1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H54N4O8S.C41H53N3O9S.C40H57N3O9S/c1-2-28-23-42(28,41(50)45-55(51,52)30-19-20-30)24-36(47)35-21-29-25-46(35)40(49)31(26-11-6-7-12-26)22-38(48)54-37-18-10-14-27(37)13-4-3-5-17-34-39(53-29)44-33-16-9-8-15-32(33)43-34;1-6-26-21-41(26,39(48)43-54(49,50)29-13-14-29)22-34(45)33-19-28-23-44(33)38(47)30(40(2,3)4)20-37(46)53-35-17-24(35)10-8-7-9-11-32-36(52-28)18-25-16-27(51-5)12-15-31(25)42-32;1-7-27-19-40(27,36(47)41-53(49,50)29-14-15-29)20-33(44)32-17-28-22-43(32)35(46)31(38(2,3)4)18-34(45)51-24-39(5,6)16-9-8-11-25-12-10-13-26-21-42(23-30(25)26)37(48)52-28/h2,8-9,15-16,26-31,35,37H,1,3-7,10-14,17-25H2,(H,45,50);6,12,15-16,18,24,26,28-30,33,35H,1,7-11,13-14,17,19-23H2,2-5H3,(H,43,48);10,12-13,27-29,31-32H,7-9,11,14-24H2,1-6H3,(H,41,47)/t27-,28-,29-,31+,35+,37?,42-;24-,26-,28-,30-,33+,35-,41-;27-,28-,31-,32+,40-/m111/s1
• InChIKey: SZFCNVFBDSEQMA-YZDNDSJGSA-N
• XLogP: 16.66
• TPSA: 476.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2294.91
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

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,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 160978619) is (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)OC1CCC[C@H]1CCCCCc1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is SZFCNVFBDSEQMA-YZDNDSJGSA-N. The full InChI is InChI=1S/C42H54N4O8S.C41H53N3O9S.C40H57N3O9S/c1-2-28-23-42(28,41(50)45-55(51,52)30-19-20-30)24-36(47)35-21-29-25-46(35)40(49)31(26-11-6-7-12-26)22-38(48)54-37-18-10-14-27(37)13-4-3-5-17-34-39(53-29)44-33-16-9-8-15-32(33)43-34;1-6-26-21-41(26,39(48)43-54(49,50)29-13-14-29)22-34(45)33-19-28-23-44(33)38(47)30(40(2,3)4)20-37(46)53-35-17-24(35)10-8-7-9-11-32-36(52-28)18-25-16-27(51-5)12-15-31(25)42-32;1-7-27-19-40(27,36(47)41-53(49,50)29-14-15-29)20-33(44)32-17-28-22-43(32)35(46)31(38(2,3)4)18-34(45)51-24-39(5,6)16-9-8-11-25-12-10-13-26-21-42(23-30(25)26)37(48)52-28/h2,8-9,15-16,26-31,35,37H,1,3-7,10-14,17-25H2,(H,45,50);6,12,15-16,18,24,26,28-30,33,35H,1,7-11,13-14,17,19-23H2,2-5H3,(H,43,48);10,12-13,27-29,31-32H,7-9,11,14-24H2,1-6H3,(H,41,47)/t27-,28-,29-,31+,35+,37?,42-;24-,26-,28-,30-,33+,35-,41-;27-,28-,31-,32+,40-/m111/s1.

What are the key properties of (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 2294.91 g/mol, XLogP of 16.66, 23 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 160978619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).