24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide

C39H50N6O9S — CID 123377494

About 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide

24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (PubChem CID 123377494) has the molecular formula C39H50N6O9S and a molecular weight of 778.93 g/mol. Its IUPAC name is 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
• PubChem CID: 123377494
• Molecular Formula: C39H50N6O9S
• Molecular Weight: 778.93 g/mol
• Exact Mass: 778.34
• IUPAC Name: 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
• SMILES: C=CC1C=CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H50N6O9S/c1-6-23-16-17-39(23,36(48)44-55(50,51)26-13-14-26)43-33(46)30-20-25-21-45(30)35(47)32(38(2,3)4)42-37(49)54-31-18-22(31)10-8-7-9-11-28-34(53-25)41-29-19-24(52-5)12-15-27(29)40-28/h6,12,15-17,19,22-23,25-26,30-32H,1,7-11,13-14,18,20-21H2,2-5H3,(H,42,49)(H,43,46)(H,44,48)
• InChIKey: ABHRYNLTJOIJKM-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.93
LogP ≤ 5	3.47
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 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The IUPAC name of 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (CID 123377494) is 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.

What is the SMILES notation for 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The canonical SMILES for 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is C=CC1C=CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The InChIKey is ABHRYNLTJOIJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N6O9S/c1-6-23-16-17-39(23,36(48)44-55(50,51)26-13-14-26)43-33(46)30-20-25-21-45(30)35(47)32(38(2,3)4)42-37(49)54-31-18-22(31)10-8-7-9-11-28-34(53-25)41-29-19-24(52-5)12-15-27(29)40-28/h6,12,15-17,19,22-23,25-26,30-32H,1,7-11,13-14,18,20-21H2,2-5H3,(H,42,49)(H,43,46)(H,44,48).

What are the key properties of 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide has a molecular weight of 778.93 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-4-ethenylcyclobut-2-en-1-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is sourced from PubChem (CID 123377494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).