(1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide

C40H49BrN6O9S — CID 45107391

About (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide

(1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide (PubChem CID 45107391) has the molecular formula C40H49BrN6O9S and a molecular weight of 869.84 g/mol. Its IUPAC name is (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide
• PubChem CID: 45107391
• Molecular Formula: C40H49BrN6O9S
• Molecular Weight: 869.84 g/mol
• Exact Mass: 868.25
• IUPAC Name: (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-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]1CC/C=C/Cn1c(nc3cc(Br)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H49BrN6O9S/c1-2-25-21-40(25,37(51)45-57(53,54)28-15-16-28)44-34(48)31-20-27-22-47(31)36(50)33(24-10-5-6-11-24)43-39(52)56-32-13-8-12-23(32)9-4-3-7-18-46-35(49)29-17-14-26(41)19-30(29)42-38(46)55-27/h2-3,7,14,17,19,23-25,27-28,31-33H,1,4-6,8-13,15-16,18,20-22H2,(H,43,52)(H,44,48)(H,45,51)/b7-3+/t23-,25-,27-,31+,32-,33+,40-/m1/s1
• InChIKey: HSYJLMFPYSISGT-LPDRRTOUSA-N
• XLogP: 3.98
• TPSA: 195.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.84
LogP ≤ 5	3.98
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,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide?

The IUPAC name of (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide (CID 45107391) is (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide.

What is the SMILES notation for (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide?

The canonical SMILES for (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-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]1CC/C=C/Cn1c(nc3cc(Br)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide?

The InChIKey is HSYJLMFPYSISGT-LPDRRTOUSA-N. The full InChI is InChI=1S/C40H49BrN6O9S/c1-2-25-21-40(25,37(51)45-57(53,54)28-15-16-28)44-34(48)31-20-27-22-47(31)36(50)33(24-10-5-6-11-24)43-39(52)56-32-13-8-12-23(32)9-4-3-7-18-46-35(49)29-17-14-26(41)19-30(29)42-38(46)55-27/h2-3,7,14,17,19,23-25,27-28,31-33H,1,4-6,8-13,15-16,18,20-22H2,(H,43,52)(H,44,48)(H,45,51)/b7-3+/t23-,25-,27-,31+,32-,33+,40-/m1/s1.

What are the key properties of (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide?

(1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide has a molecular weight of 869.84 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide is sourced from PubChem (CID 45107391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).