24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13-fluoro-7-methoxy-28-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

C39H51F3N6O9S — CID 123540628

About 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13-fluoro-7-methoxy-28-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]-13-fluoro-7-methoxy-28-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 123540628) has the molecular formula C39H51F3N6O9S and a molecular weight of 836.93 g/mol. Its IUPAC name is 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13-fluoro-7-methoxy-28-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]-13-fluoro-7-methoxy-28-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: 123540628
• Molecular Formula: C39H51F3N6O9S
• Molecular Weight: 836.93 g/mol
• Exact Mass: 836.34
• IUPAC Name: 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13-fluoro-7-methoxy-28-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: COc1ccc2nc3c(nc2c1)OC1CN(C(=O)C(C(C)(C)C)NC(=O)OC2CC2CCCCC3F)C(C(=O)NC2(C(=O)NS(=O)(=O)C3(C)CC3)CC2C(F)F)C1C
• InChI: InChI=1S/C39H51F3N6O9S/c1-19-27-18-48(29(19)32(49)46-39(17-22(39)31(41)42)35(51)47-58(53,54)38(5)13-14-38)34(50)30(37(2,3)4)45-36(52)57-26-15-20(26)9-7-8-10-23(40)28-33(56-27)44-25-16-21(55-6)11-12-24(25)43-28/h11-12,16,19-20,22-23,26-27,29-31H,7-10,13-15,17-18H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)
• InChIKey: ONNDZAXYCBZMJK-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.93
LogP ≤ 5	4.49
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]-13-fluoro-7-methoxy-28-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]-13-fluoro-7-methoxy-28-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 123540628) is 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13-fluoro-7-methoxy-28-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]-13-fluoro-7-methoxy-28-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]-13-fluoro-7-methoxy-28-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 COc1ccc2nc3c(nc2c1)OC1CN(C(=O)C(C(C)(C)C)NC(=O)OC2CC2CCCCC3F)C(C(=O)NC2(C(=O)NS(=O)(=O)C3(C)CC3)CC2C(F)F)C1C.

What is the InChIKey of 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13-fluoro-7-methoxy-28-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 ONNDZAXYCBZMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51F3N6O9S/c1-19-27-18-48(29(19)32(49)46-39(17-22(39)31(41)42)35(51)47-58(53,54)38(5)13-14-38)34(50)30(37(2,3)4)45-36(52)57-26-15-20(26)9-7-8-10-23(40)28-33(56-27)44-25-16-21(55-6)11-12-24(25)43-28/h11-12,16,19-20,22-23,26-27,29-31H,7-10,13-15,17-18H2,1-6H3,(H,45,52)(H,46,49)(H,47,51).

What are the key properties of 24-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13-fluoro-7-methoxy-28-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]-13-fluoro-7-methoxy-28-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 836.93 g/mol, XLogP of 4.49, 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-[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13-fluoro-7-methoxy-28-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 123540628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).