(3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C43H56N8O10S — CID 89079475

About (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 89079475) has the molecular formula C43H56N8O10S and a molecular weight of 877.03 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• PubChem CID: 89079475
• Molecular Formula: C43H56N8O10S
• Molecular Weight: 877.03 g/mol
• Exact Mass: 876.38
• IUPAC Name: (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4ncn(C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H56N8O10S/c1-6-27-20-43(27,40(54)49-62(56,57)29-13-14-29)47-38(52)32-17-28-21-51(32)39(53)37(25-10-7-8-11-25)46-41(55)60-23-42(2,3)15-9-12-26-16-30-31(18-33(26)58-5)45-36(19-34(30)61-28)59-22-35-44-24-50(4)48-35/h6,16,18-19,24-25,27-29,32,37H,1,7-15,17,20-23H2,2-5H3,(H,46,55)(H,47,52)(H,49,54)/t27-,28-,32+,37+,43?/m1/s1
• InChIKey: OMEWTNWWRCDAMK-SCRPAJHISA-N
• XLogP: 3.62
• TPSA: 222.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.03
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 89079475) is (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4ncn(C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The InChIKey is OMEWTNWWRCDAMK-SCRPAJHISA-N. The full InChI is InChI=1S/C43H56N8O10S/c1-6-27-20-43(27,40(54)49-62(56,57)29-13-14-29)47-38(52)32-17-28-21-51(32)39(53)37(25-10-7-8-11-25)46-41(55)60-23-42(2,3)15-9-12-26-16-30-31(18-33(26)58-5)45-36(19-34(30)61-28)59-22-35-44-24-50(4)48-35/h6,16,18-19,24-25,27-29,32,37H,1,7-15,17,20-23H2,2-5H3,(H,46,55)(H,47,52)(H,49,54)/t27-,28-,32+,37+,43?/m1/s1.

What are the key properties of (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

(3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 877.03 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-cyclopentyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 89079475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).