(1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide

C123H155N11O24S3 — CID 159331748

About (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide

(1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide (PubChem CID 159331748) has the molecular formula C123H155N11O24S3 and a molecular weight of 2267.85 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide
• PubChem CID: 159331748
• Molecular Formula: C123H155N11O24S3
• Molecular Weight: 2267.85 g/mol
• Exact Mass: 2266.04
• IUPAC Name: (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)OCC(C)(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](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CCCc1ccc3ccnc(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](C1CCCC1)CC(=O)O[C@H]1CCC[C@@H]1CCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H55N3O8S.2C40H50N4O8S/c1-4-31-24-43(31,41(50)45-55(51,52)33-16-17-33)25-37(47)36-22-32-26-46(36)40(49)35(29-12-8-5-9-13-29)23-38(48)53-27-42(2,3)19-10-6-7-11-28-14-15-30-18-20-44-39(54-32)34(30)21-28;2*1-2-28-22-40(28,39(48)43-53(49,50)30-15-16-30)42-36(46)33-20-29-23-44(33)38(47)32(25-8-3-4-9-25)21-35(45)52-34-12-6-11-27(34)10-5-7-24-13-14-26-17-18-41-37(51-29)31(26)19-24/h4,7,11,14-15,18,20-21,29,31-33,35-36H,1,5-6,8-10,12-13,16-17,19,22-27H2,2-3H3,(H,45,50);2*2,13-14,17-19,25,27-30,32-34H,1,3-12,15-16,20-23H2,(H,42,46)(H,43,48)/b11-7-;;/t31-,32-,35+,36+,43-;27-,28+,29+,32-,33-,34-,40+;27-,28-,29-,32+,33+,34-,40-/m101/s1
• InChIKey: LFAWPRYRYVAJSL-MVTOLLSCSA-N
• XLogP: 15.69
• TPSA: 471.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.85
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide (CID 159331748) is (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)OCC(C)(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](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CCCc1ccc3ccnc(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](C1CCCC1)CC(=O)O[C@H]1CCC[C@@H]1CCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide?

The InChIKey is LFAWPRYRYVAJSL-MVTOLLSCSA-N. The full InChI is InChI=1S/C43H55N3O8S.2C40H50N4O8S/c1-4-31-24-43(31,41(50)45-55(51,52)33-16-17-33)25-37(47)36-22-32-26-46(36)40(49)35(29-12-8-5-9-13-29)23-38(48)53-27-42(2,3)19-10-6-7-11-28-14-15-30-18-20-44-39(54-32)34(30)21-28;2*1-2-28-22-40(28,39(48)43-53(49,50)30-15-16-30)42-36(46)33-20-29-23-44(33)38(47)32(25-8-3-4-9-25)21-35(45)52-34-12-6-11-27(34)10-5-7-24-13-14-26-17-18-41-37(51-29)31(26)19-24/h4,7,11,14-15,18,20-21,29,31-33,35-36H,1,5-6,8-10,12-13,16-17,19,22-27H2,2-3H3,(H,45,50);2*2,13-14,17-19,25,27-30,32-34H,1,3-12,15-16,20-23H2,(H,42,46)(H,43,48)/b11-7-;;/t31-,32-,35+,36+,43-;27-,28+,29+,32-,33-,34-,40+;27-,28-,29-,32+,33+,34-,40-/m101/s1.

What are the key properties of (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide?

(1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide has a molecular weight of 2267.85 g/mol, XLogP of 15.69, 22 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(3R,5S,8S,17E)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S,12S,16S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide;(3R,5S,8S,12R,16R)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-5-carboxamide is sourced from PubChem (CID 159331748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).