24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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

C41H56F2N6O9S — CID 123211996

About 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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 123211996) has the molecular formula C41H56F2N6O9S and a molecular weight of 846.99 g/mol. Its IUPAC name is 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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: 123211996
• Molecular Formula: C41H56F2N6O9S
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.38
• IUPAC Name: 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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: CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3(C)CC3CCCCCc3nc4ccc(OC)cc4nc3O2)C1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F
• InChI: InChI=1S/C41H56F2N6O9S/c1-8-24-29-21-49(30(24)33(50)47-41(20-25(41)32(42)43)36(52)48-59(54,55)39(5)16-17-39)35(51)31(38(2,3)4)46-37(53)58-40(6)19-22(40)12-10-9-11-13-27-34(57-29)45-28-18-23(56-7)14-15-26(28)44-27/h14-15,18,22,24-25,29-32H,8-13,16-17,19-21H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: VMGOKTPXOTUEQQ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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 123211996) is 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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 CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3(C)CC3CCCCCc3nc4ccc(OC)cc4nc3O2)C1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F.

What is the InChIKey of 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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 VMGOKTPXOTUEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56F2N6O9S/c1-8-24-29-21-49(30(24)33(50)47-41(20-25(41)32(42)43)36(52)48-59(54,55)39(5)16-17-39)35(51)31(38(2,3)4)46-37(53)58-40(6)19-22(40)12-10-9-11-13-27-34(57-29)45-28-18-23(56-7)14-15-26(28)44-27/h14-15,18,22,24-25,29-32H,8-13,16-17,19-21H2,1-7H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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 846.99 g/mol, XLogP of 4.80, 8 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-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-20-methyl-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 123211996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).