26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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

C44H57N5O9S — CID 123368495

About 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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

26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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 123368495) has the molecular formula C44H57N5O9S and a molecular weight of 832.03 g/mol. Its IUPAC name is 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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: 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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: 123368495
• Molecular Formula: C44H57N5O9S
• Molecular Weight: 832.03 g/mol
• Exact Mass: 831.39
• IUPAC Name: 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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=CC1CCC1(NC(=O)C1CC2CN1C(=O)C(C1CCCC1)NC(=O)OC1CCCC1CCC=CCc1c(nc3ccccc3c1OCC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H57N5O9S/c1-3-29-23-24-44(29,42(52)48-59(54,55)31-21-22-31)47-39(50)35-25-30-26-49(35)41(51)37(28-14-8-9-15-28)46-43(53)58-36-20-12-16-27(36)13-6-5-7-18-33-38(56-4-2)32-17-10-11-19-34(32)45-40(33)57-30/h3,5,7,10-11,17,19,27-31,35-37H,1,4,6,8-9,12-16,18,20-26H2,2H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: REMGFRQTNPRYMB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.03
LogP ≤ 5	5.39
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 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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 123368495) is 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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=CC1CCC1(NC(=O)C1CC2CN1C(=O)C(C1CCCC1)NC(=O)OC1CCCC1CCC=CCc1c(nc3ccccc3c1OCC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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 REMGFRQTNPRYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N5O9S/c1-3-29-23-24-44(29,42(52)48-59(54,55)31-21-22-31)47-39(50)35-25-30-26-49(35)41(51)37(28-14-8-9-15-28)46-43(53)58-36-20-12-16-27(36)13-6-5-7-18-33-38(56-4-2)32-17-10-11-19-34(32)45-40(33)57-30/h3,5,7,10-11,17,19,27-31,35-37H,1,4,6,8-9,12-16,18,20-26H2,2H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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?

26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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 832.03 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-11-ethoxy-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 123368495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).