23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene

C36H48N6O9S — CID 123647167

About 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene

23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene (PubChem CID 123647167) has the molecular formula C36H48N6O9S and a molecular weight of 740.88 g/mol. Its IUPAC name is 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene.

Molecular Properties

• Compound Name: 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene
• PubChem CID: 123647167
• Molecular Formula: C36H48N6O9S
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.32
• IUPAC Name: 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene
• SMILES: C=CC1CCC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC(CCCCc3nc4ccc(OC)cc4nc3O2)C1)C(=O)NS(=O)O
• InChI: InChI=1S/C36H48N6O9S/c1-6-21-13-14-36(21,33(45)41-52(47)48)40-30(43)28-18-24-19-42(28)32(44)29(35(2,3)4)39-34(46)51-23-15-20(16-23)9-7-8-10-26-31(50-24)38-27-17-22(49-5)11-12-25(27)37-26/h6,11-12,17,20-21,23-24,28-29H,1,7-10,13-16,18-19H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)(H,47,48)
• InChIKey: MNXZEDCZXNQQHA-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 198.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.88
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene?

The IUPAC name of 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene (CID 123647167) is 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene.

What is the SMILES notation for 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene?

The canonical SMILES for 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene is C=CC1CCC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC(CCCCc3nc4ccc(OC)cc4nc3O2)C1)C(=O)NS(=O)O.

What is the InChIKey of 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene?

The InChIKey is MNXZEDCZXNQQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O9S/c1-6-21-13-14-36(21,33(45)41-52(47)48)40-30(43)28-18-24-19-42(28)32(44)29(35(2,3)4)39-34(46)51-23-15-20(16-23)9-7-8-10-26-31(50-24)38-27-17-22(49-5)11-12-25(27)37-26/h6,11-12,17,20-21,23-24,28-29H,1,7-10,13-16,18-19H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)(H,47,48).

What are the key properties of 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene?

23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene has a molecular weight of 740.88 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-26-[[2-ethenyl-1-(sulfinocarbamoyl)cyclobutyl]carbamoyl]-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene is sourced from PubChem (CID 123647167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).