24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

C47H64N6O10S — CID 123766256

About 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (PubChem CID 123766256) has the molecular formula C47H64N6O10S and a molecular weight of 905.13 g/mol. Its IUPAC name is 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• PubChem CID: 123766256
• Molecular Formula: C47H64N6O10S
• Molecular Weight: 905.13 g/mol
• Exact Mass: 904.44
• IUPAC Name: 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• SMILES: C=CC1CCC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OCCCN1CCCC1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C47H64N6O10S/c1-6-30-19-20-47(30,43(57)51-64(59,60)46(5)21-22-46)50-40(55)35-27-31-28-53(35)42(56)39(45(2,3)4)49-44(58)63-36-26-29(36)14-8-7-9-16-33-38(61-25-13-24-52-23-12-18-37(52)54)32-15-10-11-17-34(32)48-41(33)62-31/h6,10-11,15,17,29-31,35-36,39H,1,7-9,12-14,16,18-28H2,2-5H3,(H,49,58)(H,50,55)(H,51,57)
• InChIKey: MFANCTSFAJQKGO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 202.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.13
LogP ≤ 5	5.07
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The IUPAC name of 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (CID 123766256) is 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

What is the SMILES notation for 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The canonical SMILES for 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is C=CC1CCC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OCCCN1CCCC1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The InChIKey is MFANCTSFAJQKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N6O10S/c1-6-30-19-20-47(30,43(57)51-64(59,60)46(5)21-22-46)50-40(55)35-27-31-28-53(35)42(56)39(45(2,3)4)49-44(58)63-36-26-29(36)14-8-7-9-16-33-38(61-25-13-24-52-23-12-18-37(52)54)32-15-10-11-17-34(32)48-41(33)62-31/h6,10-11,15,17,29-31,35-36,39H,1,7-9,12-14,16,18-28H2,2-5H3,(H,49,58)(H,50,55)(H,51,57).

What are the key properties of 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide has a molecular weight of 905.13 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is sourced from PubChem (CID 123766256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).