(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

C49H58N4O9S — CID 148994111

About (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide (PubChem CID 148994111) has the molecular formula C49H58N4O9S and a molecular weight of 879.09 g/mol. Its IUPAC name is (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide
• PubChem CID: 148994111
• Molecular Formula: C49H58N4O9S
• Molecular Weight: 879.09 g/mol
• Exact Mass: 878.39
• IUPAC Name: (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cc1c(nc3ccccc3c1OCc1ccccc1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C49H58N4O9S/c1-2-34-28-49(34,48(57)52-63(58,59)36-24-25-36)51-45(55)41-26-35-29-53(41)47(56)39(32-16-9-10-17-32)27-43(54)62-42-23-13-19-33(42)18-7-4-8-21-38-44(60-30-31-14-5-3-6-15-31)37-20-11-12-22-40(37)50-46(38)61-35/h2-6,8,11-12,14-15,20,22,32-36,39,41-42H,1,7,9-10,13,16-19,21,23-30H2,(H,51,55)(H,52,57)/b8-4+/t33-,34-,35-,39+,41+,42-,49-/m1/s1
• InChIKey: PYGPDPPAIRPABP-QJIUDNGYSA-N
• XLogP: 6.63
• TPSA: 170.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.09
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
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,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

The IUPAC name of (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide (CID 148994111) is (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide.

What is the SMILES notation for (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

The canonical SMILES for (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cc1c(nc3ccccc3c1OCc1ccccc1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

The InChIKey is PYGPDPPAIRPABP-QJIUDNGYSA-N. The full InChI is InChI=1S/C49H58N4O9S/c1-2-34-28-49(34,48(57)52-63(58,59)36-24-25-36)51-45(55)41-26-35-29-53(41)47(56)39(32-16-9-10-17-32)27-43(54)62-42-23-13-19-33(42)18-7-4-8-21-38-44(60-30-31-14-5-3-6-15-31)37-20-11-12-22-40(37)50-46(38)61-35/h2-6,8,11-12,14-15,20,22,32-36,39,41-42H,1,7,9-10,13,16-19,21,23-30H2,(H,51,55)(H,52,57)/b8-4+/t33-,34-,35-,39+,41+,42-,49-/m1/s1.

What are the key properties of (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide has a molecular weight of 879.09 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-phenylmethoxy-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide is sourced from PubChem (CID 148994111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).