(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide

C41H51N5O8S — CID 90838670

About (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide

(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide (PubChem CID 90838670) has the molecular formula C41H51N5O8S and a molecular weight of 773.95 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide
• PubChem CID: 90838670
• Molecular Formula: C41H51N5O8S
• Molecular Weight: 773.95 g/mol
• Exact Mass: 773.35
• IUPAC Name: (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-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]1CCC[C@H]1CCCC=Cc1nc3ccccc3cc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H51N5O8S/c1-2-28-23-41(28,39(49)45-55(51,52)30-19-20-30)44-37(47)33-22-29-24-46(33)38(48)36(26-12-6-7-13-26)43-40(50)54-34-18-10-15-25(34)11-4-3-5-17-32-35(53-29)21-27-14-8-9-16-31(27)42-32/h2,5,8-9,14,16-17,21,25-26,28-30,33-34,36H,1,3-4,6-7,10-13,15,18-20,22-24H2,(H,43,50)(H,44,47)(H,45,49)/t25-,28-,29-,33+,34-,36+,41-/m1/s1
• InChIKey: PLALOKQXLHFZJM-BOPIDSSTSA-N
• XLogP: 4.90
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.95
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide?

The IUPAC name of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide (CID 90838670) is (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide.

What is the SMILES notation for (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide?

The canonical SMILES for (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-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]1CCC[C@H]1CCCC=Cc1nc3ccccc3cc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide?

The InChIKey is PLALOKQXLHFZJM-BOPIDSSTSA-N. The full InChI is InChI=1S/C41H51N5O8S/c1-2-28-23-41(28,39(49)45-55(51,52)30-19-20-30)44-37(47)33-22-29-24-46(33)38(48)36(26-12-6-7-13-26)43-40(50)54-34-18-10-15-25(34)11-4-3-5-17-32-35(53-29)21-27-14-8-9-16-31(27)42-32/h2,5,8-9,14,16-17,21,25-26,28-30,33-34,36H,1,3-4,6-7,10-13,15,18-20,22-24H2,(H,43,50)(H,44,47)(H,45,49)/t25-,28-,29-,33+,34-,36+,41-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide?

(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide has a molecular weight of 773.95 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide is sourced from PubChem (CID 90838670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).