methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C44H60F2N4O9S — CID 158926650

About methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158926650) has the molecular formula C44H60F2N4O9S and a molecular weight of 859.05 g/mol. Its IUPAC name is methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 158926650
• Molecular Formula: C44H60F2N4O9S
• Molecular Weight: 859.05 g/mol
• Exact Mass: 858.40
• IUPAC Name: methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCC3CC3c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
• InChI: InChI=1S/C43H56F2N4O9S.CH4/c1-7-25-33-21-49(36(25)31(50)20-43(19-28(43)37(44)45)40(53)48-59(54,55)42(5)13-14-42)39(52)27(41(2,3)4)18-34(51)57-32-16-23(32)10-8-9-22-15-26(22)35-38(58-33)47-30-17-24(56-6)11-12-29(30)46-35;/h11-12,17,22-23,25-28,32-33,36-37H,7-10,13-16,18-21H2,1-6H3,(H,48,53);1H4/t22?,23-,25-,26?,27-,28+,32-,33+,36+,43-;/m1./s1
• InChIKey: JINKWLJFQPRXFU-ZBSLQQCKSA-N
• XLogP: 6.76
• TPSA: 171.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.05
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158926650) is methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCC3CC3c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.

What is the InChIKey of methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is JINKWLJFQPRXFU-ZBSLQQCKSA-N. The full InChI is InChI=1S/C43H56F2N4O9S.CH4/c1-7-25-33-21-49(36(25)31(50)20-43(19-28(43)37(44)45)40(53)48-59(54,55)42(5)13-14-42)39(52)27(41(2,3)4)18-34(51)57-32-16-23(32)10-8-9-22-15-26(22)35-38(58-33)47-30-17-24(56-6)11-12-29(30)46-35;/h11-12,17,22-23,25-28,32-33,36-37H,7-10,13-16,18-21H2,1-6H3,(H,48,53);1H4/t22?,23-,25-,26?,27-,28+,32-,33+,36+,43-;/m1./s1.

What are the key properties of methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 859.05 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methane;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158926650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).