26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide

C40H53ClF2N6O8S — CID 123687963

About 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide

26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide (PubChem CID 123687963) has the molecular formula C40H53ClF2N6O8S and a molecular weight of 851.41 g/mol. Its IUPAC name is 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide.

Molecular Properties

• Compound Name: 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide
• PubChem CID: 123687963
• Molecular Formula: C40H53ClF2N6O8S
• Molecular Weight: 851.41 g/mol
• Exact Mass: 850.33
• IUPAC Name: 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide
• SMILES: CC1CCC2OC(=O)NC(C(C)(C)C)C(=O)N3CC(Oc4nc5cc(Cl)ccc5nc4CCCCCC12)C(C)C3C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C(F)F
• InChI: InChI=1S/C40H53ClF2N6O8S/c1-20-11-16-29-24(20)9-7-6-8-10-27-35(45-28-17-22(41)12-15-26(28)44-27)56-30-19-49(36(51)32(39(3,4)5)46-38(53)57-29)31(21(30)2)34(50)47-40(18-25(40)33(42)43)37(52)48-58(54,55)23-13-14-23/h12,15,17,20-21,23-25,29-33H,6-11,13-14,16,18-19H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: DAKPTKHWBQRVMK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

The IUPAC name of 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide (CID 123687963) is 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide.

What is the SMILES notation for 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

The canonical SMILES for 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide is CC1CCC2OC(=O)NC(C(C)(C)C)C(=O)N3CC(Oc4nc5cc(Cl)ccc5nc4CCCCCC12)C(C)C3C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C(F)F.

What is the InChIKey of 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

The InChIKey is DAKPTKHWBQRVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53ClF2N6O8S/c1-20-11-16-29-24(20)9-7-6-8-10-27-35(45-28-17-22(41)12-15-26(28)44-27)56-30-19-49(36(51)32(39(3,4)5)46-38(53)57-29)31(21(30)2)34(50)47-40(18-25(40)33(42)43)37(52)48-58(54,55)23-13-14-23/h12,15,17,20-21,23-25,29-33H,6-11,13-14,16,18-19H2,1-5H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide has a molecular weight of 851.41 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-7-chloro-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-19,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide is sourced from PubChem (CID 123687963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).