(1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide

C40H52N6O8S — CID 59287058

About (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide

(1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide (PubChem CID 59287058) has the molecular formula C40H52N6O8S and a molecular weight of 776.96 g/mol. Its IUPAC name is (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide
• PubChem CID: 59287058
• Molecular Formula: C40H52N6O8S
• Molecular Weight: 776.96 g/mol
• Exact Mass: 776.36
• IUPAC Name: (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-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]1CCCCCc1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H52N6O8S/c1-2-26-22-40(26,38(49)45-55(51,52)28-19-20-28)44-35(47)32-21-27-23-46(32)37(48)34(25-12-6-7-13-25)43-39(50)54-33-18-10-14-24(33)11-4-3-5-17-31-36(53-27)42-30-16-9-8-15-29(30)41-31/h2,8-9,15-16,24-28,32-34H,1,3-7,10-14,17-23H2,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,27+,32-,33-,34-,40+/m0/s1
• InChIKey: QAEWCNNGYCREJJ-ZVLKZPKBSA-N
• XLogP: 4.22
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.96
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide?

The IUPAC name of (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide (CID 59287058) is (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide.

What is the SMILES notation for (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide?

The canonical SMILES for (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-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]1CCCCCc1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide?

The InChIKey is QAEWCNNGYCREJJ-ZVLKZPKBSA-N. The full InChI is InChI=1S/C40H52N6O8S/c1-2-26-22-40(26,38(49)45-55(51,52)28-19-20-28)44-35(47)32-21-27-23-46(32)37(48)34(25-12-6-7-13-25)43-39(50)54-33-18-10-14-24(33)11-4-3-5-17-31-36(53-27)42-30-16-9-8-15-29(30)41-31/h2,8-9,15-16,24-28,32-34H,1,3-7,10-14,17-23H2,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,27+,32-,33-,34-,40+/m0/s1.

What are the key properties of (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide?

(1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide has a molecular weight of 776.96 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide is sourced from PubChem (CID 59287058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).