(14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide

C40H50N6O9S — CID 118071981

About (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide

(14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide (PubChem CID 118071981) has the molecular formula C40H50N6O9S and a molecular weight of 790.94 g/mol. Its IUPAC name is (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide.

Molecular Properties

• Compound Name: (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide
• PubChem CID: 118071981
• Molecular Formula: C40H50N6O9S
• Molecular Weight: 790.94 g/mol
• Exact Mass: 790.34
• IUPAC Name: (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1CC2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cc1c(nc3ccccn3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H50N6O9S/c1-2-26-22-40(26,38(50)44-56(52,53)28-18-19-28)43-34(47)30-21-27-23-46(30)37(49)33(25-12-6-7-13-25)42-39(51)55-31-16-10-14-24(31)11-4-3-5-15-29-35(54-27)41-32-17-8-9-20-45(32)36(29)48/h2-3,5,8-9,17,20,24-28,30-31,33H,1,4,6-7,10-16,18-19,21-23H2,(H,42,51)(H,43,47)(H,44,50)/b5-3+/t24-,26-,27?,30?,31-,33+,40-/m1/s1
• InChIKey: VJOYOSKRHUDLGE-OGOVHIKQSA-N
• XLogP: 3.06
• TPSA: 194.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.94
LogP ≤ 5	3.06
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 (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide?

The IUPAC name of (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide (CID 118071981) is (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide.

What is the SMILES notation for (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide?

The canonical SMILES for (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)C1CC2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cc1c(nc3ccccn3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide?

The InChIKey is VJOYOSKRHUDLGE-OGOVHIKQSA-N. The full InChI is InChI=1S/C40H50N6O9S/c1-2-26-22-40(26,38(50)44-56(52,53)28-18-19-28)43-34(47)30-21-27-23-46(30)37(49)33(25-12-6-7-13-25)42-39(51)55-31-16-10-14-24(31)11-4-3-5-15-29-35(54-27)41-32-17-8-9-20-45(32)36(29)48/h2-3,5,8-9,17,20,24-28,30-31,33H,1,4,6-7,10-16,18-19,21-23H2,(H,42,51)(H,43,47)(H,44,50)/b5-3+/t24-,26-,27?,30?,31-,33+,40-/m1/s1.

What are the key properties of (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide?

(14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide has a molecular weight of 790.94 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide is sourced from PubChem (CID 118071981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).