(1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

C51H73N5O10SSi — CID 140656030

About (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

(1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide (PubChem CID 140656030) has the molecular formula C51H73N5O10SSi and a molecular weight of 976.32 g/mol. Its IUPAC name is (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide
• PubChem CID: 140656030
• Molecular Formula: C51H73N5O10SSi
• Molecular Weight: 976.32 g/mol
• Exact Mass: 975.48
• IUPAC Name: (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[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)NC(=O)O[C@@H]1CCC[C@H]1CC/C=C\Cc1c(nc3ccccc3c1OCCCCO[Si](C)(C)C(C)(C)C)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C51H73N5O10SSi/c1-7-35-31-51(35,48(59)55-67(61,62)37-26-27-37)54-45(57)41-30-36-32-56(41)47(58)43(34-19-11-12-20-34)53-49(60)66-42-25-17-21-33(42)18-9-8-10-23-39-44(38-22-13-14-24-40(38)52-46(39)65-36)63-28-15-16-29-64-68(5,6)50(2,3)4/h7-8,10,13-14,22,24,33-37,41-43H,1,9,11-12,15-21,23,25-32H2,2-6H3,(H,53,60)(H,54,57)(H,55,59)/b10-8-/t33-,35-,36-,41+,42-,43+,51-/m1/s1
• InChIKey: BANCRLMPFOFQSI-TWTUQFMQSA-N
• XLogP: 7.78
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.32
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

The IUPAC name of (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide (CID 140656030) is (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[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,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

The canonical SMILES for (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[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)NC(=O)O[C@@H]1CCC[C@H]1CC/C=C\Cc1c(nc3ccccc3c1OCCCCO[Si](C)(C)C(C)(C)C)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

The InChIKey is BANCRLMPFOFQSI-TWTUQFMQSA-N. The full InChI is InChI=1S/C51H73N5O10SSi/c1-7-35-31-51(35,48(59)55-67(61,62)37-26-27-37)54-45(57)41-30-36-32-56(41)47(58)43(34-19-11-12-20-34)53-49(60)66-42-25-17-21-33(42)18-9-8-10-23-39-44(38-22-13-14-24-40(38)52-46(39)65-36)63-28-15-16-29-64-68(5,6)50(2,3)4/h7-8,10,13-14,22,24,33-37,41-43H,1,9,11-12,15-21,23,25-32H2,2-6H3,(H,53,60)(H,54,57)(H,55,59)/b10-8-/t33-,35-,36-,41+,42-,43+,51-/m1/s1.

What are the key properties of (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

(1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide has a molecular weight of 976.32 g/mol, XLogP of 7.78, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14Z,18S,22R,26S,29S)-11-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide is sourced from PubChem (CID 140656030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).