28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide

C42H54F2N6O9S — CID 123702201

About 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide

28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide (PubChem CID 123702201) has the molecular formula C42H54F2N6O9S and a molecular weight of 856.99 g/mol. Its IUPAC name is 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide.

Molecular Properties

• Compound Name: 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide
• PubChem CID: 123702201
• Molecular Formula: C42H54F2N6O9S
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.36
• IUPAC Name: 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide
• SMILES: COc1ccc2nc3c(nc2c1)OC1CN(C(=O)C(C(C)(C)C)NC(=O)OC2CC4C=CC4C2CCCCC3)C(C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2C(F)F)C1C
• InChI: InChI=1S/C42H54F2N6O9S/c1-21-32-20-50(33(21)36(51)48-42(19-27(42)35(43)44)39(53)49-60(55,56)24-13-14-24)38(52)34(41(2,3)4)47-40(54)59-31-17-22-11-15-25(22)26(31)9-7-6-8-10-29-37(58-32)46-30-18-23(57-5)12-16-28(30)45-29/h11-12,15-16,18,21-22,24-27,31-35H,6-10,13-14,17,19-20H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)
• InChIKey: JBIJEMYMGPEZFH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	4.43
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 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide?

The IUPAC name of 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide (CID 123702201) is 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide.

What is the SMILES notation for 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide?

The canonical SMILES for 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide is COc1ccc2nc3c(nc2c1)OC1CN(C(=O)C(C(C)(C)C)NC(=O)OC2CC4C=CC4C2CCCCC3)C(C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2C(F)F)C1C.

What is the InChIKey of 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide?

The InChIKey is JBIJEMYMGPEZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F2N6O9S/c1-21-32-20-50(33(21)36(51)48-42(19-27(42)35(43)44)39(53)49-60(55,56)24-13-14-24)38(52)34(41(2,3)4)47-40(54)59-31-17-22-11-15-25(22)26(31)9-7-6-8-10-29-37(58-32)46-30-18-23(57-5)12-16-28(30)45-29/h11-12,15-16,18,21-22,24-27,31-35H,6-10,13-14,17,19-20H2,1-5H3,(H,47,54)(H,48,51)(H,49,53).

What are the key properties of 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide?

28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide has a molecular weight of 856.99 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-32-methyl-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11,20-hexaene-31-carboxamide is sourced from PubChem (CID 123702201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).