(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide

C41H51N5O10S — CID 71459424

About (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide

(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide (PubChem CID 71459424) has the molecular formula C41H51N5O10S and a molecular weight of 805.95 g/mol. Its IUPAC name is (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide
• PubChem CID: 71459424
• Molecular Formula: C41H51N5O10S
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.34
• IUPAC Name: (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1COC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H51N5O10S/c1-3-28-20-41(28,39(49)45-57(51,52)31-15-16-31)44-36(47)33-19-30-21-46(33)38(48)35(24-9-7-8-10-24)43-40(50)56-34-23-54-22-27(34)12-6-4-5-11-26-17-25-13-14-29(53-2)18-32(25)42-37(26)55-30/h3,5,11,13-14,17-18,24,27-28,30-31,33-35H,1,4,6-10,12,15-16,19-23H2,2H3,(H,43,50)(H,44,47)(H,45,49)/b11-5+/t27-,28-,30-,33+,34-,35+,41-/m1/s1
• InChIKey: BWVKIFXNVRCJTL-BMOQNZFVSA-N
• XLogP: 3.76
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.95
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?

The IUPAC name of (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide (CID 71459424) is (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide.

What is the SMILES notation for (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?

The canonical SMILES for (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1COC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?

The InChIKey is BWVKIFXNVRCJTL-BMOQNZFVSA-N. The full InChI is InChI=1S/C41H51N5O10S/c1-3-28-20-41(28,39(49)45-57(51,52)31-15-16-31)44-36(47)33-19-30-21-46(33)38(48)35(24-9-7-8-10-24)43-40(50)56-34-23-54-22-27(34)12-6-4-5-11-26-17-25-13-14-29(53-2)18-32(25)42-37(26)55-30/h3,5,11,13-14,17-18,24,27-28,30-31,33-35H,1,4,6-10,12,15-16,19-23H2,2H3,(H,43,50)(H,44,47)(H,45,49)/b11-5+/t27-,28-,30-,33+,34-,35+,41-/m1/s1.

What are the key properties of (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?

(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide has a molecular weight of 805.95 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide is sourced from PubChem (CID 71459424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).